PubChemLite - Cyclosal-d4tmp (C17H17N2O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=CC=CC=C4O3

InChI

InChI=1S/C17H17N2O7P/c1-11-8-19(17(21)18-16(11)20)15-7-6-13(25-15)10-24-27(22)23-9-12-4-2-3-5-14(12)26-27/h2-8,13,15H,9-10H2,1H3,(H,18,20,21)/t13-,15+,27?/m0/s1

InChIKey

NEUXRWCLDPVEMR-OHDXJBIGSA-N

Compound name

5-methyl-1-[(2R,5S)-5-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

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]+	393.08461	187.1
[M+Na]+	415.06655	195.8
[M-H]-	391.07005	195.2
[M+NH4]+	410.11115	195.5
[M+K]+	431.04049	196.0
[M+H-H2O]+	375.07459	175.5
[M+HCOO]-	437.07553	207.1
[M+CH3COO]-	451.09118	215.7
[M+Na-2H]-	413.05200	187.8
[M]+	392.07678	191.1
[M]-	392.07788	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.08461

187.1

[M+Na]+

415.06655

195.8

[M-H]-

391.07005

195.2

[M+NH4]+

410.11115

195.5

[M+K]+

431.04049

196.0

[M+H-H2O]+

375.07459

175.5

[M+HCOO]-

437.07553

207.1

[M+CH3COO]-

451.09118

215.7

[M+Na-2H]-

413.05200

187.8

[M]+

392.07678

191.1

[M]-

392.07788

191.1

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

Cyclosal-d4tmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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