PubChemLite - Gemcitabine elaidate (C27H43F2N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1

InChIKey

HESSNRGIEVBPRB-QDDPNBLJSA-N

Compound name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-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]+	528.32438	229.7
[M+Na]+	550.30632	232.7
[M-H]-	526.30982	228.2
[M+NH4]+	545.35092	234.2
[M+K]+	566.28026	227.3
[M+H-H2O]+	510.31436	218.5
[M+HCOO]-	572.31530	241.2
[M+CH3COO]-	586.33095	247.1
[M+Na-2H]-	548.29177	222.7
[M]+	527.31655	233.7
[M]-	527.31765	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.32438

229.7

[M+Na]+

550.30632

232.7

[M-H]-

526.30982

228.2

[M+NH4]+

545.35092

234.2

[M+K]+

566.28026

227.3

[M+H-H2O]+

510.31436

218.5

[M+HCOO]-

572.31530

241.2

[M+CH3COO]-

586.33095

247.1

[M+Na-2H]-

548.29177

222.7

[M]+

527.31655

233.7

[M]-

527.31765

233.7

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

Gemcitabine elaidate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe