PubChemLite - Schembl12230098 (C25H25ClN3O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCCC4=CC=[N+](C=C4)[O-])OC)C

InChI

InChI=1S/C25H25ClN3O4P/c1-16-12-17(2)14-20(13-16)34(32,33-3)24-21-15-19(26)4-5-22(21)28-23(24)25(30)27-9-6-18-7-10-29(31)11-8-18/h4-5,7-8,10-15,28H,6,9H2,1-3H3,(H,27,30)

InChIKey

TUHTZNPIPQBHIR-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1H-indole-2-carboxamide

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]+	498.13442	220.2
[M+Na]+	520.11636	226.3
[M-H]-	496.11986	225.4
[M+NH4]+	515.16096	226.2
[M+K]+	536.09030	214.7
[M+H-H2O]+	480.12440	212.4
[M+HCOO]-	542.12534	237.7
[M+CH3COO]-	556.14099	230.1
[M+Na-2H]-	518.10181	220.8
[M]+	497.12659	223.3
[M]-	497.12769	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.13442

220.2

[M+Na]+

520.11636

226.3

[M-H]-

496.11986

225.4

[M+NH4]+

515.16096

226.2

[M+K]+

536.09030

214.7

[M+H-H2O]+

480.12440

212.4

[M+HCOO]-

542.12534

237.7

[M+CH3COO]-

556.14099

230.1

[M+Na-2H]-

518.10181

220.8

[M]+

497.12659

223.3

[M]-

497.12769

223.3

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

Schembl12230098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe