CID 491186

Schembl5123140

Structural Information

Molecular Formula
C31H30N6O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NC(=O)C(=O)O)C(=O)N)N=C2C6=COC=C6
InChI
InChI=1S/C31H30N6O6/c32-27(38)25(13-19-15-33-23-8-7-20(14-22(19)23)34-30(40)31(41)42)36-29(39)17-6-9-26-24(12-17)35-28(18-10-11-43-16-18)37(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,33H,1-5,13H2,(H2,32,38)(H,34,40)(H,36,39)(H,41,42)/t25-/m0/s1
InChIKey
TZSYJIAZVVWEAG-VWLOTQADSA-N
Compound name
2-[[3-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1H-indol-5-yl]amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

582.22266 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.22994 223.3
[M+Na]+ 605.21188 223.6
[M-H]- 581.21538 233.7
[M+NH4]+ 600.25648 224.7
[M+K]+ 621.18582 221.9
[M+H-H2O]+ 565.21992 215.0
[M+HCOO]- 627.22086 236.2
[M+CH3COO]- 641.23651 227.9
[M+Na-2H]- 603.19733 218.6
[M]+ 582.22211 222.6
[M]- 582.22321 222.6
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.