CID 90478108

Raltegravir b-d-glucuronide

Structural Information

Molecular Formula
C26H29FN6O11
SMILES
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=O)NCC4=CC=C(C=C4)F
InChI
InChI=1S/C26H29FN6O11/c1-10-31-32-21(42-10)20(38)30-26(2,3)25-29-13(19(37)28-9-11-5-7-12(27)8-6-11)17(22(39)33(25)4)43-24-16(36)14(34)15(35)18(44-24)23(40)41/h5-8,14-16,18,24,34-36H,9H2,1-4H3,(H,28,37)(H,30,38)(H,40,41)/t14-,15-,16+,18-,24?/m0/s1
InChIKey
DNIJULFVNPGGMF-UGKYMGGLSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

620.1878 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.19508 236.9
[M+Na]+ 643.17702 240.1
[M-H]- 619.18052 231.1
[M+NH4]+ 638.22162 237.2
[M+K]+ 659.15096 232.2
[M+H-H2O]+ 603.18506 221.5
[M+HCOO]- 665.18600 238.9
[M+CH3COO]- 679.20165 266.5
[M+Na-2H]- 641.16247 248.9
[M]+ 620.18725 252.5
[M]- 620.18835 252.5
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.