CID 169501940

Elvitegravir metabolite m19

Structural Information

Molecular Formula
C29H31ClFNO13
SMILES
CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)[C@@H](CO)N2C=C(C(=O)C3=CC(=C(C=C32)OC)C(C4=C(C(=CC=C4)Cl)F)O)C(=O)O
InChI
InChI=1S/C29H31ClFNO13/c1-11(10-44-29-25(38)23(36)24(37)26(45-29)28(41)42)18(9-33)32-8-15(27(39)40)22(35)13-6-14(19(43-2)7-17(13)32)21(34)12-4-3-5-16(30)20(12)31/h3-8,11,18,21,23-26,29,33-34,36-38H,9-10H2,1-2H3,(H,39,40)(H,41,42)/t11?,18-,21?,23?,24?,25?,26?,29?/m1/s1
InChIKey
JVXVLNDCYSGPQP-MHPREPBYSA-N
Compound name
1-[(2S)-4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-1-hydroxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)-hydroxymethyl]-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.15408 226.2
[M+Na]+ 678.13602 231.0
[M-H]- 654.13952 225.3
[M+NH4]+ 673.18062 228.5
[M+K]+ 694.10996 220.4
[M+H-H2O]+ 638.14406 212.3
[M+HCOO]- 700.14500 230.6
[M+CH3COO]- 714.16065 265.1
[M+Na-2H]- 676.12147 249.3
[M]+ 655.14625 245.3
[M]- 655.14735 245.3
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

No patent data available for this compound.