CID 491285

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

Structural Information

Molecular Formula
C32H32N4O8
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)[C@@H]6CCCC[C@H]6O
InChI
InChI=1S/C32H32N4O8/c1-42-32(41)25(13-20-15-33-23-8-7-21(14-22(20)23)44-17-29(38)39)35-31(40)18-6-9-26-24(12-18)34-30(19-10-11-43-16-19)36(26)27-4-2-3-5-28(27)37/h6-12,14-16,25,27-28,33,37H,2-5,13,17H2,1H3,(H,35,40)(H,38,39)/t25-,27+,28+/m0/s1
InChIKey
ANDIRIYTFMKAFF-KJYTXNCISA-N
Compound name
2-[[3-[(2S)-2-[[2-(furan-3-yl)-1-[(1R,2R)-2-hydroxycyclohexyl]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

600.222 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.22928 229.5
[M+Na]+ 623.21122 230.7
[M-H]- 599.21472 239.0
[M+NH4]+ 618.25582 230.3
[M+K]+ 639.18516 229.5
[M+H-H2O]+ 583.21926 221.3
[M+HCOO]- 645.22020 239.9
[M+CH3COO]- 659.23585 234.0
[M+Na-2H]- 621.19667 223.1
[M]+ 600.22145 233.3
[M]- 600.22255 233.3
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.