CID 491157

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

Structural Information

Molecular Formula
C33H33N5O6
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=CC=CC=N5)C6CCCCC6
InChI
InChI=1S/C33H33N5O6/c1-43-33(42)28(16-21-18-35-25-12-11-23(17-24(21)25)44-19-30(39)40)37-32(41)20-10-13-29-27(15-20)36-31(26-9-5-6-14-34-26)38(29)22-7-3-2-4-8-22/h5-6,9-15,17-18,22,28,35H,2-4,7-8,16,19H2,1H3,(H,37,41)(H,39,40)/t28-/m0/s1
InChIKey
OHRGLQFDMBKIFB-NDEPHWFRSA-N
Compound name
2-[[3-[(2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-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

595.2431 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25038 231.8
[M+Na]+ 618.23232 232.9
[M-H]- 594.23582 239.1
[M+NH4]+ 613.27692 231.1
[M+K]+ 634.20626 228.2
[M+H-H2O]+ 578.24036 219.9
[M+HCOO]- 640.24130 241.5
[M+CH3COO]- 654.25695 235.2
[M+Na-2H]- 616.21777 227.9
[M]+ 595.24255 232.9
[M]- 595.24365 232.9
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.