PubChemLite - Chembl3142709 (C18H21N2O8P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O

InChI

InChI=1S/C18H21N2O8P/c1-10-4-3-5-12-8-25-29(24,28-16(10)12)26-9-14-13(21)6-15(27-14)20-7-11(2)17(22)19-18(20)23/h3-5,7,13-15,21H,6,8-9H2,1-2H3,(H,19,22,23)/t13-,14+,15+,29?/m0/s1

InChIKey

OMJHRNDSKIJAMX-SYRLMVSXSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-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]+	425.11083	196.1
[M+Na]+	447.09277	204.3
[M-H]-	423.09627	203.0
[M+NH4]+	442.13737	202.8
[M+K]+	463.06671	204.6
[M+H-H2O]+	407.10081	185.1
[M+HCOO]-	469.10175	212.9
[M+CH3COO]-	483.11740	222.3
[M+Na-2H]-	445.07822	194.3
[M]+	424.10300	199.8
[M]-	424.10410	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.11083

196.1

[M+Na]+

447.09277

204.3

[M-H]-

423.09627

203.0

[M+NH4]+

442.13737

202.8

[M+K]+

463.06671

204.6

[M+H-H2O]+

407.10081

185.1

[M+HCOO]-

469.10175

212.9

[M+CH3COO]-

483.11740

222.3

[M+Na-2H]-

445.07822

194.3

[M]+

424.10300

199.8

[M]-

424.10410

199.8

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

Chembl3142709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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