CID 16130415

[dorn8]tw70

Structural Information

Molecular Formula
C87H140N34O16S2
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)NC(C(=O)N2C1)CCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O
InChI
InChI=1S/C87H140N34O16S2/c88-33-5-3-17-57-73(128)115-62(19-7-35-90)82(137)121-41-13-24-68(121)81(136)118-64(43-49-27-31-52(123)32-28-49)77(132)114-61(23-12-40-107-87(101)102)72(127)112-58(18-4-6-34-89)75(130)119-66(79(134)109-56(69(92)124)20-9-37-104-84(95)96)46-138-139-47-67(80(135)116-63(42-48-25-29-51(122)30-26-48)76(131)113-60(71(126)111-57)22-11-39-106-86(99)100)120-78(133)65(44-50-45-108-55-16-2-1-14-53(50)55)117-74(129)59(21-10-38-105-85(97)98)110-70(125)54(91)15-8-36-103-83(93)94/h1-2,14,16,25-32,45,54,56-68,108,122-123H,3-13,15,17-24,33-44,46-47,88-91H2,(H2,92,124)(H,109,134)(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,135)(H,117,129)(H,118,136)(H,119,130)(H,120,133)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H4,101,102,107)/t54-,56-,57-,58-,59-,60-,61-,62?,63-,64-,65-,66-,67-,68-/m0/s1
InChIKey
DNZUGWRVHPUNIY-PEZYCEDKSA-N
Compound name
(6S,9S,12S,15R,20R,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-aminopropyl)-9,26-bis(3-carbamimidamidopropyl)-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

0
References

0
Patents

1981.0627 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1982.0700 243.7
[M+Na]+ 2004.0519 236.7
[M-H]- 1980.0554 242.0
[M+NH4]+ 1999.0965 238.7
[M+K]+ 2020.0259 238.8
[M+H-H2O]+ 1964.0600 218.2
[M+HCOO]- 2026.0609 237.8
[M+CH3COO]- 2040.0766 239.1
[M+Na-2H]- 2002.0374 281.6
[M]+ 1981.0622 222.4
[M]- 1981.0632 222.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.