PubChemLite - Elacytarabine (C27H45N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1

InChIKey

FLFGNMFWNBOBGE-FNNZEKJRSA-N

Compound name

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate

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]+	508.33812	229.3
[M+Na]+	530.32006	230.4
[M-H]-	506.32356	229.0
[M+NH4]+	525.36466	231.9
[M+K]+	546.29400	225.6
[M+H-H2O]+	490.32810	219.0
[M+HCOO]-	552.32904	241.6
[M+CH3COO]-	566.34469	242.7
[M+Na-2H]-	528.30551	221.6
[M]+	507.33029	234.6
[M]-	507.33139	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.33812

229.3

[M+Na]+

530.32006

230.4

[M-H]-

506.32356

229.0

[M+NH4]+

525.36466

231.9

[M+K]+

546.29400

225.6

[M+H-H2O]+

490.32810

219.0

[M+HCOO]-

552.32904

241.6

[M+CH3COO]-

566.34469

242.7

[M+Na-2H]-

528.30551

221.6

[M]+

507.33029

234.6

[M]-

507.33139

234.6

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

Elacytarabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe