PubChemLite - Dtxsid30927418 (C30H54N5O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H54N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-41-21-25(40-3)23-44(38,39)42-22-27-26(33-34-31)19-28(43-27)35-20-24(2)29(36)32-30(35)37/h20,25-28H,4-19,21-23H2,1-3H3,(H,38,39)(H,32,36,37)/t25?,26-,27+,28+/m0/s1

InChIKey

MBHCXWUFJJMURF-OXXZQLOYSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3-hexadecoxy-2-methoxypropyl)phosphinic acid

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]+	644.37828	258.5
[M+Na]+	666.36022	272.5
[M-H]-	642.36372	261.3
[M+NH4]+	661.40482	266.4
[M+K]+	682.33416	262.6
[M+H-H2O]+	626.36826	245.8
[M+HCOO]-	688.36920	283.1
[M+CH3COO]-	702.38485	268.3
[M+Na-2H]-	664.34567	242.4
[M]+	643.37045	250.6
[M]-	643.37155	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.37828

258.5

[M+Na]+

666.36022

272.5

[M-H]-

642.36372

261.3

[M+NH4]+

661.40482

266.4

[M+K]+

682.33416

262.6

[M+H-H2O]+

626.36826

245.8

[M+HCOO]-

688.36920

283.1

[M+CH3COO]-

702.38485

268.3

[M+Na-2H]-

664.34567

242.4

[M]+

643.37045

250.6

[M]-

643.37155

250.6

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

Dtxsid30927418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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