CID 16727479

Schembl5123760

Structural Information

Molecular Formula
C32H31N5O9
SMILES
C1CCC(CC1)N2C3=C(N=C(C=C3)C(=O)N[C@@H](CC4=CN(C5=C4C=C(C=C5)OCC(=O)O)CC(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H31N5O9/c38-27(39)15-36-14-19(22-13-21(6-8-25(22)36)46-17-28(40)41)12-24(32(43)44)34-31(42)23-7-9-26-29(33-23)35-30(18-10-11-45-16-18)37(26)20-4-2-1-3-5-20/h6-11,13-14,16,20,24H,1-5,12,15,17H2,(H,34,42)(H,38,39)(H,40,41)(H,43,44)/t24-/m0/s1
InChIKey
GDKGIUMLMNQSAL-DEOSSOPVSA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1-(carboxymethyl)indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)imidazo[4,5-b]pyridine-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

629.21216 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.21944 230.6
[M+Na]+ 652.20138 230.8
[M-H]- 628.20488 239.2
[M+NH4]+ 647.24598 228.4
[M+K]+ 668.17532 230.8
[M+H-H2O]+ 612.20942 222.3
[M+HCOO]- 674.21036 239.0
[M+CH3COO]- 688.22601 260.7
[M+Na-2H]- 650.18683 229.8
[M]+ 629.21161 235.0
[M]- 629.21271 235.0
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