CID 491182

Schembl14032532

Structural Information

Molecular Formula
C33H30N6O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NC6=C(C(=O)C6=O)O)C(=O)N)N=C2C7=COC=C7
InChI
InChI=1S/C33H30N6O6/c34-31(43)25(13-19-15-35-23-8-7-20(14-22(19)23)36-27-28(40)30(42)29(27)41)38-33(44)17-6-9-26-24(12-17)37-32(18-10-11-45-16-18)39(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,35-36,40H,1-5,13H2,(H2,34,43)(H,38,44)/t25-/m0/s1
InChIKey
RQJJBBUJXAZIJX-VWLOTQADSA-N
Compound name
N-[(2S)-1-amino-3-[5-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]-1H-indol-3-yl]-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

606.22266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.22994 235.9
[M+Na]+ 629.21188 236.4
[M-H]- 605.21538 248.9
[M+NH4]+ 624.25648 230.3
[M+K]+ 645.18582 237.1
[M+H-H2O]+ 589.21992 220.6
[M+HCOO]- 651.22086 249.5
[M+CH3COO]- 665.23651 239.8
[M+Na-2H]- 627.19733 229.4
[M]+ 606.22211 245.3
[M]- 606.22321 245.3
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

patents stripe