CID 57678650

Elvitegravir acyl glucuronide

Structural Information

Molecular Formula
C29H31ClFNO11
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C29H31ClFNO11/c1-12(2)19(11-33)32-10-16(28(40)43-29-25(37)23(35)24(36)26(42-29)27(38)39)22(34)15-8-14(20(41-3)9-18(15)32)7-13-5-4-6-17(30)21(13)31/h4-6,8-10,12,19,23-26,29,33,35-37H,7,11H2,1-3H3,(H,38,39)/t19-,23+,24+,25-,26+,29+/m1/s1
InChIKey
WPHAZPCTEVBKES-JEPPDLIRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

623.157 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.16428 236.3
[M+Na]+ 646.14622 240.5
[M-H]- 622.14972 239.0
[M+NH4]+ 641.19082 233.8
[M+K]+ 662.12016 240.5
[M+H-H2O]+ 606.15426 226.8
[M+HCOO]- 668.15520 235.2
[M+CH3COO]- 682.17085 261.2
[M+Na-2H]- 644.13167 227.7
[M]+ 623.15645 242.3
[M]- 623.15755 242.3
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