CID 3010022

Chembl502588

Structural Information

Molecular Formula
C50H72N16O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C50H72N16O8/c1-29(2)42(43(53)68)65-48(73)40-18-11-21-66(40)49(74)37(16-8-9-19-51)61-41(67)27-59-45(70)39(23-31-25-58-35-15-7-6-14-33(31)35)64-46(71)36(17-10-20-57-50(54)55)62-47(72)38(22-30-12-4-3-5-13-30)63-44(69)34(52)24-32-26-56-28-60-32/h3-7,12-15,25-26,28-29,34,36-40,42,58H,8-11,16-24,27,51-52H2,1-2H3,(H2,53,68)(H,56,60)(H,59,70)(H,61,67)(H,62,72)(H,63,69)(H,64,71)(H,65,73)(H4,54,55,57)/t34-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey
VJXOSKMLKRCPRW-FBYFWJSXSA-N
Compound name
(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1024.5719 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.5792 310.4
[M+Na]+ 1047.5611 307.2
[M-H]- 1023.5646 312.6
[M+NH4]+ 1042.6057 311.8
[M+K]+ 1063.5351 313.8
[M+H-H2O]+ 1007.5692 283.1
[M+HCOO]- 1069.5701 310.4
[M+CH3COO]- 1083.5858 311.5
[M+Na-2H]- 1045.5466 339.2
[M]+ 1024.5714 352.0
[M]- 1024.5724 352.0
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.