PubChemLite - Tolvaptan phosphate sodium (C26H26ClN2O6P)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)OP(=O)(O)O)C

InChI

InChI=1S/C26H26ClN2O6P/c1-16-6-3-4-7-20(16)25(30)28-19-10-11-21(17(2)14-19)26(31)29-13-5-8-24(35-36(32,33)34)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24H,5,8,13H2,1-2H3,(H,28,30)(H2,32,33,34)

InChIKey

XTCFGVRVASPRTK-UHFFFAOYSA-N

Compound name

[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate

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]+	529.12898	221.1
[M+Na]+	551.11092	225.6
[M-H]-	527.11442	227.7
[M+NH4]+	546.15552	225.8
[M+K]+	567.08486	227.6
[M+H-H2O]+	511.11896	210.4
[M+HCOO]-	573.11990	234.5
[M+CH3COO]-	587.13555	242.7
[M+Na-2H]-	549.09637	217.8
[M]+	528.12115	220.8
[M]-	528.12225	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.12898

221.1

[M+Na]+

551.11092

225.6

[M-H]-

527.11442

227.7

[M+NH4]+

546.15552

225.8

[M+K]+

567.08486

227.6

[M+H-H2O]+

511.11896

210.4

[M+HCOO]-

573.11990

234.5

[M+CH3COO]-

587.13555

242.7

[M+Na-2H]-

549.09637

217.8

[M]+

528.12115

220.8

[M]-

528.12225

220.8

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

Tolvaptan phosphate sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe