PubChemLite - Nsc660373 (C24H39N5O5S)

Structural Information

Molecular Formula

SMILES

CCSCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]

InChI

InChI=1S/C24H39N5O5S/c1-3-35-14-12-10-8-6-4-5-7-9-11-13-22(30)33-17-20-19(27-28-25)15-21(34-20)29-16-18(2)23(31)26-24(29)32/h16,19-21H,3-15,17H2,1-2H3,(H,26,31,32)/t19-,20+,21+/m0/s1

InChIKey

YDEOFGKYIAQXIF-PWRODBHTSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-ethylsulfanyldodecanoate

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]+	510.27446	227.4
[M+Na]+	532.25640	229.0
[M-H]-	508.25990	231.9
[M+NH4]+	527.30100	231.6
[M+K]+	548.23034	219.1
[M+H-H2O]+	492.26444	221.0
[M+HCOO]-	554.26538	243.1
[M+CH3COO]-	568.28103	242.7
[M+Na-2H]-	530.24185	225.5
[M]+	509.26663	232.4
[M]-	509.26773	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.27446

227.4

[M+Na]+

532.25640

229.0

[M-H]-

508.25990

231.9

[M+NH4]+

527.30100

231.6

[M+K]+

548.23034

219.1

[M+H-H2O]+

492.26444

221.0

[M+HCOO]-

554.26538

243.1

[M+CH3COO]-

568.28103

242.7

[M+Na-2H]-

530.24185

225.5

[M]+

509.26663

232.4

[M]-

509.26773

232.4

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

Nsc660373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe