CID 169501883

Elvitegravir metabolite m23

Structural Information

Molecular Formula
C29H31ClFNO12
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C(=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C29H31ClFNO12/c1-11(2)17(10-33)32-9-15(27(38)39)20(34)14-8-13(7-12-5-4-6-16(30)18(12)31)24(42-3)25(19(14)32)43-29-23(37)21(35)22(36)26(44-29)28(40)41/h4-6,8-9,11,17,21-23,26,29,33,35-37H,7,10H2,1-3H3,(H,38,39)(H,40,41)/t17-,21?,22?,23?,26?,29?/m1/s1
InChIKey
GYKQBLWUYPRFJK-BUSAMCBKSA-N
Compound name
8-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

639.15186 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.15914 237.8
[M+Na]+ 662.14108 241.6
[M-H]- 638.14458 239.5
[M+NH4]+ 657.18568 233.9
[M+K]+ 678.11502 242.6
[M+H-H2O]+ 622.14912 228.6
[M+HCOO]- 684.15006 235.3
[M+CH3COO]- 698.16571 264.4
[M+Na-2H]- 660.12653 248.4
[M]+ 639.15131 243.8
[M]- 639.15241 243.8
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

No patent data available for this compound.