CID 49775969

Schembl8180892

Structural Information

Molecular Formula
C29H28N4O3
SMILES
CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C2C(=O)NCC4=NC5=CC=CC=C5N4)CC(=O)O
InChI
InChI=1S/C29H28N4O3/c1-18(2)20-13-11-19(12-14-20)17-33-25-10-6-3-7-21(25)22(15-27(34)35)28(33)29(36)30-16-26-31-23-8-4-5-9-24(23)32-26/h3-14,18H,15-17H2,1-2H3,(H,30,36)(H,31,32)(H,34,35)
InChIKey
OGPVPAYIGBTMCW-UHFFFAOYSA-N
Compound name
2-[2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

480.21616 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.22344 216.8
[M+Na]+ 503.20538 223.3
[M-H]- 479.20888 223.5
[M+NH4]+ 498.24998 223.8
[M+K]+ 519.17932 215.8
[M+H-H2O]+ 463.21342 206.7
[M+HCOO]- 525.21436 232.8
[M+CH3COO]- 539.23001 223.8
[M+Na-2H]- 501.19083 214.8
[M]+ 480.21561 220.4
[M]- 480.21671 220.4
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.