PubChemLite - Brn 0771319 (C27H47N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)28-22-18-19-30(27(35)29-22)26-25(34)24(33)21(20-31)36-26/h18-19,21,24-26,31,33-34H,2-17,20H2,1H3,(H,28,29,32,35)/t21-,24-,25+,26-/m1/s1

InChIKey

ATYCGJJMRABBKG-ATPOPXNDSA-N

Compound name

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

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]+	510.35378	229.6
[M+Na]+	532.33572	229.8
[M-H]-	508.33922	228.4
[M+NH4]+	527.38032	231.6
[M+K]+	548.30966	225.2
[M+H-H2O]+	492.34376	219.3
[M+HCOO]-	554.34470	240.7
[M+CH3COO]-	568.36035	242.2
[M+Na-2H]-	530.32117	222.6
[M]+	509.34595	234.8
[M]-	509.34705	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.35378

229.6

[M+Na]+

532.33572

229.8

[M-H]-

508.33922

228.4

[M+NH4]+

527.38032

231.6

[M+K]+

548.30966

225.2

[M+H-H2O]+

492.34376

219.3

[M+HCOO]-

554.34470

240.7

[M+CH3COO]-

568.36035

242.2

[M+Na-2H]-

530.32117

222.6

[M]+

509.34595

234.8

[M]-

509.34705

234.8

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

Brn 0771319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe