CID 491284

2-[[3-[(2s)-2-[[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxo-propyl]-1h-indol-5-yl]oxy]acetic acid

Structural Information

Molecular Formula
C31H30N4O7
SMILES
COC(=O)[C@H](CC1=CNC2=C1C=C(C=C2)OCC(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCC6
InChI
InChI=1S/C31H30N4O7/c1-40-31(39)26(13-20-15-32-24-8-7-22(14-23(20)24)42-17-28(36)37)34-30(38)18-6-9-27-25(12-18)33-29(19-10-11-41-16-19)35(27)21-4-2-3-5-21/h6-12,14-16,21,26,32H,2-5,13,17H2,1H3,(H,34,38)(H,36,37)/t26-/m0/s1
InChIKey
QOUIIOOXGYWKJO-SANMLTNESA-N
Compound name
2-[[3-[(2S)-2-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1H-indol-5-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.2114 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.21868 223.5
[M+Na]+ 593.20062 225.8
[M-H]- 569.20412 235.4
[M+NH4]+ 588.24522 228.2
[M+K]+ 609.17456 224.9
[M+H-H2O]+ 553.20866 216.8
[M+HCOO]- 615.20960 238.1
[M+CH3COO]- 629.22525 229.8
[M+Na-2H]- 591.18607 216.1
[M]+ 570.21085 229.4
[M]- 570.21195 229.4
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.