CID 491149

Schembl5774351

Structural Information

Molecular Formula
C33H29N5O7
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)O)N=C2C7=COC=C7
InChI
InChI=1S/C33H29N5O7/c39-28-27(29(40)30(28)41)35-20-7-8-23-22(14-20)19(15-34-23)13-25(33(43)44)37-32(42)17-6-9-26-24(12-17)36-31(18-10-11-45-16-18)38(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,34-35,39H,1-5,13H2,(H,37,42)(H,43,44)/t25-/m0/s1
InChIKey
FMLFYFZPFUNONV-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

607.2067 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.21398 233.6
[M+Na]+ 630.19592 234.3
[M-H]- 606.19942 246.0
[M+NH4]+ 625.24052 227.8
[M+K]+ 646.16986 235.2
[M+H-H2O]+ 590.20396 219.1
[M+HCOO]- 652.20490 245.6
[M+CH3COO]- 666.22055 237.6
[M+Na-2H]- 628.18137 227.1
[M]+ 607.20615 244.0
[M]- 607.20725 244.0
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