PubChemLite - Rs-66252 (C27H25N5O2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=CC=CC=C2C(=C1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

InChI

InChI=1S/C27H25N5O2/c1-2-3-16-32-23-11-7-6-10-22(23)25(27(33)34)24(32)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)26-28-30-31-29-26/h4-15H,2-3,16-17H2,1H3,(H,33,34)(H,28,29,30,31)

InChIKey

LGRDYINVULLPLL-UHFFFAOYSA-N

Compound name

1-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.20812	211.6
[M+Na]+	474.19006	227.7
[M+NH4]+	469.23466	216.6
[M+K]+	490.16400	223.2
[M-H]-	450.19356	216.5
[M+Na-2H]-	472.17551	220.4
[M]+	451.20029	215.3
[M]-	451.20139	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.20812

211.6

[M+Na]+

474.19006

227.7

[M+NH4]+

469.23466

216.6

[M+K]+

490.16400

223.2

[M-H]-

450.19356

216.5

[M+Na-2H]-

472.17551

220.4

[M]+

451.20029

215.3

[M]-

451.20139

215.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Rs-66252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe