CID 169501986

Elvitegravir metabolite m5_1

Structural Information

Molecular Formula
C23H23ClFNO7
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=CC(=C(C(=C3F)Cl)O)O)OC)C(=O)O
InChI
InChI=1S/C23H23ClFNO7/c1-10(2)16(9-27)26-8-14(23(31)32)21(29)13-5-11(18(33-3)7-15(13)26)4-12-6-17(28)22(30)19(24)20(12)25/h5-8,10,16,27-28,30H,4,9H2,1-3H3,(H,31,32)/t16-/m1/s1
InChIKey
MEPCKRVNUATGFW-MRXNPFEDSA-N
Compound name
6-[(3-chloro-2-fluoro-4,5-dihydroxyphenyl)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

479.11472 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12200 205.1
[M+Na]+ 502.10394 214.1
[M-H]- 478.10744 206.2
[M+NH4]+ 497.14854 211.4
[M+K]+ 518.07788 209.3
[M+H-H2O]+ 462.11198 197.2
[M+HCOO]- 524.11292 211.7
[M+CH3COO]- 538.12857 234.6
[M+Na-2H]- 500.08939 200.1
[M]+ 479.11417 211.3
[M]- 479.11527 211.3
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.