PubChemLite - Enocitabine (C31H55N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O

InChI

InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1

InChIKey

SAMRUMKYXPVKPA-VFKOLLTISA-N

Compound name

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]docosanamide

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]+	566.41634	245.8
[M+Na]+	588.39828	244.2
[M-H]-	564.40178	243.8
[M+NH4]+	583.44288	245.5
[M+K]+	604.37222	238.8
[M+H-H2O]+	548.40632	234.8
[M+HCOO]-	610.40726	255.5
[M+CH3COO]-	624.42291	253.6
[M+Na-2H]-	586.38373	236.9
[M]+	565.40851	252.3
[M]-	565.40961	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.41634

245.8

[M+Na]+

588.39828

244.2

[M-H]-

564.40178

243.8

[M+NH4]+

583.44288

245.5

[M+K]+

604.37222

238.8

[M+H-H2O]+

548.40632

234.8

[M+HCOO]-

610.40726

255.5

[M+CH3COO]-

624.42291

253.6

[M+Na-2H]-

586.38373

236.9

[M]+

565.40851

252.3

[M]-

565.40961

252.3

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

Enocitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe