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

No literature data available for this compound.

Patent stripe

patents stripe