CID 3010041

Chembl406580

Structural Information

Molecular Formula
C49H70N16O10
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C49H70N16O10/c1-27(2)41(42(52)69)65-48(75)38(22-40(67)68)64-45(72)34(15-8-9-17-50)60-39(66)25-58-44(71)37(20-29-23-57-33-14-7-6-13-31(29)33)63-46(73)35(16-10-18-56-49(53)54)61-47(74)36(19-28-11-4-3-5-12-28)62-43(70)32(51)21-30-24-55-26-59-30/h3-7,11-14,23-24,26-27,32,34-38,41,57H,8-10,15-22,25,50-51H2,1-2H3,(H2,52,69)(H,55,59)(H,58,71)(H,60,66)(H,61,74)(H,62,70)(H,63,73)(H,64,72)(H,65,75)(H,67,68)(H4,53,54,56)/t32-,34-,35-,36-,37-,38-,41-/m0/s1
InChIKey
PKXOEKATSLHQSE-OCKVGSONSA-N
Compound name
(3S)-3-[[(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]amino]-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1042.5461 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.5534 314.6
[M+Na]+ 1065.5353 308.6
[M-H]- 1041.5388 318.0
[M+NH4]+ 1060.5799 315.2
[M+K]+ 1081.5093 314.0
[M+H-H2O]+ 1025.5434 287.1
[M+HCOO]- 1087.5443 313.7
[M+CH3COO]- 1101.5600 314.6
[M+Na-2H]- 1063.5208 349.2
[M]+ 1042.5456 352.5
[M]- 1042.5466 352.5
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.