Raltegravir-beta-d-glucuronide (m1) (C26H29FN6O11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	621.195076	236.9
[M+Na]+	643.177018	240.1
[M-H]-	619.180524	231.1
[M+NH4]+	638.221623	237.2
[M+K]+	659.150958	232.2
[M+H-H2O]+	603.185060	221.5
[M+HCOO]-	665.186001	238.9
[M+CH3COO]-	679.201651	266.5
[M+Na-2H]-	641.162466	248.9
[M]+	620.18725142	252.5
[M]-	620.18834858	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.195076

236.9

[M+Na]+

643.177018

240.1

[M-H]-

619.180524

231.1

[M+NH4]+

638.221623

237.2

[M+K]+

659.150958

232.2

[M+H-H2O]+

603.185060

221.5

[M+HCOO]-

665.186001

238.9

[M+CH3COO]-

679.201651

266.5

[M+Na-2H]-

641.162466

248.9

[M]+

620.18725142

252.5

[M]-

620.18834858

252.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Raltegravir-beta-d-glucuronide (m1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe