CID 169502115

Elvitegravir metabolite m7

Structural Information

Molecular Formula
C29H31ClFNO13
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C(=C(C(=C2)CC3=C(C(=C(C=C3)O)Cl)F)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C29H31ClFNO13/c1-10(2)15(9-33)32-8-14(27(39)40)20(35)13-7-12(6-11-4-5-16(34)17(30)18(11)31)24(43-3)25(19(13)32)44-29-23(38)21(36)22(37)26(45-29)28(41)42/h4-5,7-8,10,15,21-23,26,29,33-34,36-38H,6,9H2,1-3H3,(H,39,40)(H,41,42)/t15-,21?,22?,23?,26?,29?/m1/s1
InChIKey
RWHYFETVVRKSPW-UWWRFHCJSA-N
Compound name
8-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3-chloro-2-fluoro-4-hydroxyphenyl)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

655.1468 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.15408 226.7
[M+Na]+ 678.13602 232.2
[M-H]- 654.13952 225.5
[M+NH4]+ 673.18062 229.1
[M+K]+ 694.10996 221.1
[M+H-H2O]+ 638.14406 213.9
[M+HCOO]- 700.14500 231.2
[M+CH3COO]- 714.16065 267.3
[M+Na-2H]- 676.12147 249.9
[M]+ 655.14625 244.5
[M]- 655.14735 244.5
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

No patent data available for this compound.