Ambrisentan acyl beta-d-glucuronide (C28H30N2O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)O[C@H](C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C3=CC=CC=C3)(C4=CC=CC=C4)OC)C

InChI

InChI=1S/C28H30N2O10/c1-15-14-16(2)30-27(29-15)39-23(25(36)40-26-21(33)19(31)20(32)22(38-26)24(34)35)28(37-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19-23,26,31-33H,1-3H3,(H,34,35)/t19-,20-,21+,22-,23+,26-/m0/s1

InChIKey

QBHJFBFSJYTXDX-MVTLKLODSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoyl]oxy-3,4,5-trihydroxyoxane-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]+	555.197336	225.2
[M+Na]+	577.179278	225.8
[M-H]-	553.182784	230.3
[M+NH4]+	572.223883	221.1
[M+K]+	593.153218	226.4
[M+H-H2O]+	537.187320	213.2
[M+HCOO]-	599.188261	230.5
[M+CH3COO]-	613.203911	245.2
[M+Na-2H]-	575.164726	222.8
[M]+	554.18951142	226.5
[M]-	554.19060858	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.197336

225.2

[M+Na]+

577.179278

225.8

[M-H]-

553.182784

230.3

[M+NH4]+

572.223883

221.1

[M+K]+

593.153218

226.4

[M+H-H2O]+

537.187320

213.2

[M+HCOO]-

599.188261

230.5

[M+CH3COO]-

613.203911

245.2

[M+Na-2H]-

575.164726

222.8

[M]+

554.18951142

226.5

[M]-

554.19060858

226.5

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

Ambrisentan acyl beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe