PubChemLite - Brn 0869291 (C27H21ClN2O4)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3Cl)C4=C(N(C5=CC=CC=C54)C)C(=O)O

InChI

InChI=1S/C27H21ClN2O4/c1-29-19-13-7-4-10-16(19)22(24(29)26(31)32)21(15-9-3-6-12-18(15)28)23-17-11-5-8-14-20(17)30(2)25(23)27(33)34/h3-14,21H,1-2H3,(H,31,32)(H,33,34)

InChIKey

LJXQKCQLHWDGSY-UHFFFAOYSA-N

Compound name

3-[(2-carboxy-1-methylindol-3-yl)-(2-chlorophenyl)methyl]-1-methylindole-2-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]+	473.12628	212.6
[M+Na]+	495.10822	223.2
[M-H]-	471.11172	221.5
[M+NH4]+	490.15282	223.0
[M+K]+	511.08216	215.9
[M+H-H2O]+	455.11626	204.5
[M+HCOO]-	517.11720	225.1
[M+CH3COO]-	531.13285	221.7
[M+Na-2H]-	493.09367	208.7
[M]+	472.11845	220.5
[M]-	472.11955	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.12628

212.6

[M+Na]+

495.10822

223.2

[M-H]-

471.11172

221.5

[M+NH4]+

490.15282

223.0

[M+K]+

511.08216

215.9

[M+H-H2O]+

455.11626

204.5

[M+HCOO]-

517.11720

225.1

[M+CH3COO]-

531.13285

221.7

[M+Na-2H]-

493.09367

208.7

[M]+

472.11845

220.5

[M]-

472.11955

220.5

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

Brn 0869291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe