PubChemLite - Nsc654956 (C24H39N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H39N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(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

SQIFCDIVHNIOHD-PWRODBHTSA-N

Compound name

[(2S,3S,5R)-3-azido-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]+	478.30238	222.1
[M+Na]+	500.28432	224.1
[M-H]-	476.28782	226.8
[M+NH4]+	495.32892	227.1
[M+K]+	516.25826	215.3
[M+H-H2O]+	460.29236	215.4
[M+HCOO]-	522.29330	242.8
[M+CH3COO]-	536.30895	239.5
[M+Na-2H]-	498.26977	221.8
[M]+	477.29455	225.7
[M]-	477.29565	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.30238

222.1

[M+Na]+

500.28432

224.1

[M-H]-

476.28782

226.8

[M+NH4]+

495.32892

227.1

[M+K]+

516.25826

215.3

[M+H-H2O]+

460.29236

215.4

[M+HCOO]-

522.29330

242.8

[M+CH3COO]-

536.30895

239.5

[M+Na-2H]-

498.26977

221.8

[M]+

477.29455

225.7

[M]-

477.29565

225.7

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

Nsc654956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe