PubChemLite - Sapacitabine (C26H42N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1

InChIKey

LBGFKUUHOPIEMA-PEARBKPGSA-N

Compound name

N-[1-[(2R,3S,4S,5R)-3-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide

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]+	491.32280	214.1
[M+Na]+	513.30474	217.5
[M-H]-	489.30824	213.2
[M+NH4]+	508.34934	216.9
[M+K]+	529.27868	212.8
[M+H-H2O]+	473.31278	197.3
[M+HCOO]-	535.31372	224.1
[M+CH3COO]-	549.32937	246.5
[M+Na-2H]-	511.29019	208.6
[M]+	490.31497	213.3
[M]-	490.31607	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.32280

214.1

[M+Na]+

513.30474

217.5

[M-H]-

489.30824

213.2

[M+NH4]+

508.34934

216.9

[M+K]+

529.27868

212.8

[M+H-H2O]+

473.31278

197.3

[M+HCOO]-

535.31372

224.1

[M+CH3COO]-

549.32937

246.5

[M+Na-2H]-

511.29019

208.6

[M]+

490.31497

213.3

[M]-

490.31607

213.3

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

Sapacitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe