CID 491130

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

Structural Information

Molecular Formula
C32H32N4O7
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)C6CCCCC6
InChI
InChI=1S/C32H32N4O7/c1-41-32(40)27(14-21-16-33-25-9-8-23(15-24(21)25)43-18-29(37)38)35-31(39)19-7-10-28-26(13-19)34-30(20-11-12-42-17-20)36(28)22-5-3-2-4-6-22/h7-13,15-17,22,27,33H,2-6,14,18H2,1H3,(H,35,39)(H,37,38)/t27-/m0/s1
InChIKey
ISCVCEWAKRERQA-MHZLTWQESA-N
Compound name
2-[[3-[(2S)-2-[[1-cyclohexyl-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

584.2271 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23438 228.1
[M+Na]+ 607.21632 229.4
[M-H]- 583.21982 238.3
[M+NH4]+ 602.26092 230.0
[M+K]+ 623.19026 227.6
[M+H-H2O]+ 567.22436 219.3
[M+HCOO]- 629.22530 239.8
[M+CH3COO]- 643.24095 233.0
[M+Na-2H]- 605.20177 221.9
[M]+ 584.22655 231.7
[M]- 584.22765 231.7
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.