PubChemLite - Nsc654953 (C24H40N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O

InChI

InChI=1S/C24H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(28)31-17-20-19(27)15-21(32-20)26-16-18(2)23(29)25-24(26)30/h16,19-21,27H,3-15,17H2,1-2H3,(H,25,29,30)/t19-,20+,21+/m0/s1

InChIKey

IITSVPWWMRIFLX-PWRODBHTSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl tetradecanoate

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]+	453.29592	213.0
[M+Na]+	475.27786	216.4
[M-H]-	451.28136	213.7
[M+NH4]+	470.32246	218.5
[M+K]+	491.25180	212.3
[M+H-H2O]+	435.28590	203.6
[M+HCOO]-	497.28684	225.8
[M+CH3COO]-	511.30249	229.7
[M+Na-2H]-	473.26331	207.0
[M]+	452.28809	219.1
[M]-	452.28919	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.29592

213.0

[M+Na]+

475.27786

216.4

[M-H]-

451.28136

213.7

[M+NH4]+

470.32246

218.5

[M+K]+

491.25180

212.3

[M+H-H2O]+

435.28590

203.6

[M+HCOO]-

497.28684

225.8

[M+CH3COO]-

511.30249

229.7

[M+Na-2H]-

473.26331

207.0

[M]+

452.28809

219.1

[M]-

452.28919

219.1

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

Nsc654953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe