PubChemLite - Chembl392957 (C20H32N2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)CO)O

InChI

InChI=1S/C20H32N2O7/c1-3-4-5-6-7-8-9-10-15(24)29-17-16(25)14(12-23)28-19(17)22-11-13(2)18(26)21-20(22)27/h11,14,16-17,19,23,25H,3-10,12H2,1-2H3,(H,21,26,27)/t14-,16-,17+,19-/m1/s1

InChIKey

RODPFHDKOVCRPV-VYCZESIESA-N

Compound name

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

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]+	413.22823	198.1
[M+Na]+	435.21017	203.5
[M-H]-	411.21367	198.6
[M+NH4]+	430.25477	204.7
[M+K]+	451.18411	200.2
[M+H-H2O]+	395.21821	189.8
[M+HCOO]-	457.21915	210.9
[M+CH3COO]-	471.23480	219.6
[M+Na-2H]-	433.19562	193.2
[M]+	412.22040	202.9
[M]-	412.22150	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.22823

198.1

[M+Na]+

435.21017

203.5

[M-H]-

411.21367

198.6

[M+NH4]+

430.25477

204.7

[M+K]+

451.18411

200.2

[M+H-H2O]+

395.21821

189.8

[M+HCOO]-

457.21915

210.9

[M+CH3COO]-

471.23480

219.6

[M+Na-2H]-

433.19562

193.2

[M]+

412.22040

202.9

[M]-

412.22150

202.9

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

Chembl392957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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