CID 491061

Schembl5116115

Structural Information

Molecular Formula
C32H32N4O7
SMILES
CC1=C(C=CC2=C1N=C(N2C3CCCCC3)C4=COC=C4)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)OCC(=O)O)C(=O)O
InChI
InChI=1S/C32H32N4O7/c1-18-23(8-10-27-29(18)35-30(19-11-12-42-16-19)36(27)21-5-3-2-4-6-21)31(39)34-26(32(40)41)13-20-15-33-25-9-7-22(14-24(20)25)43-17-28(37)38/h7-12,14-16,21,26,33H,2-6,13,17H2,1H3,(H,34,39)(H,37,38)(H,40,41)/t26-/m0/s1
InChIKey
JRNVQSWNJBGPSW-SANMLTNESA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

584.2271 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23438 228.4
[M+Na]+ 607.21632 230.0
[M-H]- 583.21982 237.8
[M+NH4]+ 602.26092 229.9
[M+K]+ 623.19026 227.7
[M+H-H2O]+ 567.22436 220.3
[M+HCOO]- 629.22530 238.7
[M+CH3COO]- 643.24095 233.1
[M+Na-2H]- 605.20177 221.4
[M]+ 584.22655 231.0
[M]- 584.22765 231.0
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

No patent data available for this compound.