CID 71752221

Sorafenib beta-d-glucuronide

Structural Information

Molecular Formula
C27H24ClF3N4O9
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)N([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)Cl)C(F)(F)F
InChI
InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)/t19-,20-,21+,22-,24+/m0/s1
InChIKey
HALZWBPBJOJUOZ-QMDPOKHVSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[4-chloro-N-[[4-[2-(methylcarbamoyl)pyridin-4-yl]oxyphenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

640.1184 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.12568 234.3
[M+Na]+ 663.10762 238.8
[M+NH4]+ 658.15222 232.4
[M+K]+ 679.08156 239.0
[M-H]- 639.11112 233.8
[M+Na-2H]- 661.09307 234.9
[M]+ 640.11785 234.1
[M]- 640.11895 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe