CID 25183667

Ambrisentan acyl beta-d-glucuronide

Structural Information

Molecular Formula
C28H30N2O10
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

compound 2d structure
1
Annotation Hits

0
References

5
Patents

554.19006 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.19734 225.2
[M+Na]+ 577.17928 225.8
[M-H]- 553.18278 230.3
[M+NH4]+ 572.22388 221.1
[M+K]+ 593.15322 226.4
[M+H-H2O]+ 537.18732 213.2
[M+HCOO]- 599.18826 230.5
[M+CH3COO]- 613.20391 245.2
[M+Na-2H]- 575.16473 222.8
[M]+ 554.18951 226.5
[M]- 554.19061 226.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe