PubChemLite - 3,5-dime-cyclosal-d4tmp (C19H21N2O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21N2O7P/c1-11-6-12(2)17-14(7-11)9-25-29(24,28-17)26-10-15-4-5-16(27-15)21-8-13(3)18(22)20-19(21)23/h4-8,15-16H,9-10H2,1-3H3,(H,20,22,23)/t15-,16+,29?/m0/s1

InChIKey

JYKKHTPNZTYTKR-UAEUCJRNSA-N

Compound name

1-[(2R,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-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]+	421.11592	197.2
[M+Na]+	443.09786	206.8
[M-H]-	419.10136	205.8
[M+NH4]+	438.14246	205.1
[M+K]+	459.07180	206.7
[M+H-H2O]+	403.10590	185.8
[M+HCOO]-	465.10684	216.5
[M+CH3COO]-	479.12249	224.3
[M+Na-2H]-	441.08331	195.7
[M]+	420.10809	202.9
[M]-	420.10919	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.11592

197.2

[M+Na]+

443.09786

206.8

[M-H]-

419.10136

205.8

[M+NH4]+

438.14246

205.1

[M+K]+

459.07180

206.7

[M+H-H2O]+

403.10590

185.8

[M+HCOO]-

465.10684

216.5

[M+CH3COO]-

479.12249

224.3

[M+Na-2H]-

441.08331

195.7

[M]+

420.10809

202.9

[M]-

420.10919

202.9

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

3,5-dime-cyclosal-d4tmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe