PubChemLite - Nsc664208 (C24H39FN2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H39FN2O5S/c1-3-33-14-12-10-8-6-4-5-7-9-11-13-22(28)31-17-20-19(25)15-21(32-20)27-16-18(2)23(29)26-24(27)30/h16,19-21H,3-15,17H2,1-2H3,(H,26,29,30)/t19-,20+,21+/m0/s1

InChIKey

BQKOJIYDAQCUNU-PWRODBHTSA-N

Compound name

[(2R,3S,5R)-3-fluoro-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]+	487.26366	218.5
[M+Na]+	509.24560	222.7
[M-H]-	485.24910	219.2
[M+NH4]+	504.29020	224.1
[M+K]+	525.21954	217.3
[M+H-H2O]+	469.25364	208.7
[M+HCOO]-	531.25458	227.0
[M+CH3COO]-	545.27023	235.6
[M+Na-2H]-	507.23105	210.2
[M]+	486.25583	226.2
[M]-	486.25693	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26366

218.5

[M+Na]+

509.24560

222.7

[M-H]-

485.24910

219.2

[M+NH4]+

504.29020

224.1

[M+K]+

525.21954

217.3

[M+H-H2O]+

469.25364

208.7

[M+HCOO]-

531.25458

227.0

[M+CH3COO]-

545.27023

235.6

[M+Na-2H]-

507.23105

210.2

[M]+

486.25583

226.2

[M]-

486.25693

226.2

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

Nsc664208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe