CID 16130679

N.alpha.-succinimide-tz14004

Structural Information

Molecular Formula
C94H145N35O19S2
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NN6C(=O)CCC6=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O
InChI
InChI=1S/C94H145N35O19S2/c95-37-5-3-16-60-78(137)121-66(17-4-6-38-96)88(147)128-45-13-24-72(128)87(146)124-68(48-53-28-33-58(131)34-29-53)83(142)120-62(20-9-41-111-91(102)103)77(136)117-64(22-11-44-114-94(108)148)80(139)125-70(85(144)115-59(75(97)134)18-7-39-109-89(98)99)50-149-150-51-71(86(145)123-67(47-52-26-31-57(130)32-27-52)82(141)119-61(76(135)116-60)19-8-40-110-90(100)101)126-84(143)69(49-54-25-30-55-14-1-2-15-56(55)46-54)122-79(138)63(21-10-42-112-92(104)105)118-81(140)65(23-12-43-113-93(106)107)127-129-73(132)35-36-74(129)133/h1-2,14-15,25-34,46,59-72,127,130-131H,3-13,16-24,35-45,47-51,95-96H2,(H2,97,134)(H,115,144)(H,116,135)(H,117,136)(H,118,140)(H,119,141)(H,120,142)(H,121,137)(H,122,138)(H,123,145)(H,124,146)(H,125,139)(H,126,143)(H4,98,99,109)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H3,108,114,148)/t59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-/m0/s1
InChIKey
UZPCBHYBYRZURC-XKGCJZEISA-N
Compound name
(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[(2,5-dioxopyrrolidin-1-yl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2132.0898 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2133.0971 228.0
[M+Na]+ 2155.0790 220.5
[M-H]- 2131.0825 227.4
[M+NH4]+ 2150.1236 222.8
[M+K]+ 2171.0530 222.6
[M+H-H2O]+ 2115.0871 203.5
[M+HCOO]- 2177.0880 222.3
[M+CH3COO]- 2191.1037 223.8
[M+Na-2H]- 2153.0645 267.7
[M]+ 2132.0893 200.5
[M]- 2132.0903 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.