CID 49775968

Schembl13931395

Structural Information

Molecular Formula
C29H27BrN4O3
SMILES
CC(C)C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)C(=C2C(=O)NCC4=NC5=CC=CC=C5N4)CC(=O)O
InChI
InChI=1S/C29H27BrN4O3/c1-17(2)19-9-7-18(8-10-19)16-34-25-12-11-20(30)13-21(25)22(14-27(35)36)28(34)29(37)31-15-26-32-23-5-3-4-6-24(23)33-26/h3-13,17H,14-16H2,1-2H3,(H,31,37)(H,32,33)(H,35,36)
InChIKey
XATLWHBCZPTSEQ-UHFFFAOYSA-N
Compound name
2-[2-(1H-benzimidazol-2-ylmethylcarbamoyl)-5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

558.12665 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.13393 228.3
[M+Na]+ 581.11587 237.2
[M-H]- 557.11937 237.3
[M+NH4]+ 576.16047 236.5
[M+K]+ 597.08981 224.0
[M+H-H2O]+ 541.12391 225.1
[M+HCOO]- 603.12485 242.1
[M+CH3COO]- 617.14050 236.4
[M+Na-2H]- 579.10132 226.2
[M]+ 558.12610 250.0
[M]- 558.12720 250.0
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

patents stripe