CID 16204781

H-arg-arg-btal-cys(x1)-tyr-arg-lys-d-lys-pro-tyr-arg-cit-cys(x1)-arg-oh

Structural Information

Molecular Formula
C88H139N33O18S3
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=CSC5=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)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O
InChI
InChI=1S/C88H139N33O18S3/c89-33-5-3-16-55-72(127)114-60(17-4-6-34-90)81(136)121-41-13-23-67(121)80(135)118-63(43-49-27-31-52(123)32-28-49)76(131)113-58(20-10-38-106-86(98)99)71(126)111-59(21-11-40-108-88(102)139)74(129)119-65(78(133)115-61(82(137)138)22-12-39-107-87(100)101)46-141-142-47-66(79(134)116-62(42-48-25-29-51(122)30-26-48)75(130)112-57(70(125)110-55)19-9-37-105-85(96)97)120-77(132)64(44-50-45-140-68-24-2-1-14-53(50)68)117-73(128)56(18-8-36-104-84(94)95)109-69(124)54(91)15-7-35-103-83(92)93/h1-2,14,24-32,45,54-67,122-123H,3-13,15-23,33-44,46-47,89-91H2,(H,109,124)(H,110,125)(H,111,126)(H,112,130)(H,113,131)(H,114,127)(H,115,133)(H,116,134)(H,117,128)(H,118,135)(H,119,129)(H,120,132)(H,137,138)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,139)/t54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-/m0/s1
InChIKey
HZAIYWCQFBLEPR-AHMHAWCVSA-N
Compound name
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]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-carbonyl]amino]-5-carbamimidamidopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2042.0138 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2043.0211 262.1
[M+Na]+ 2065.0030 255.8
[M-H]- 2041.0065 262.2
[M+NH4]+ 2060.0476 257.8
[M+K]+ 2080.9770 257.3
[M+H-H2O]+ 2025.0111 237.3
[M+HCOO]- 2087.0120 256.5
[M+CH3COO]- 2101.0277 257.3
[M+Na-2H]- 2062.9885 299.2
[M]+ 2042.0133 242.5
[M]- 2042.0143 242.5
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.