PubChemLite - Cyclo-5-methoxy-sal-d4tmp (C18H19N2O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C=CC(=C4)OC

InChI

InChI=1S/C18H19N2O8P/c1-11-8-20(18(22)19-17(11)21)16-6-4-14(27-16)10-26-29(23)25-9-12-7-13(24-2)3-5-15(12)28-29/h3-8,14,16H,9-10H2,1-2H3,(H,19,21,22)/t14-,16+,29?/m0/s1

InChIKey

VBLXZRJBLDJTEI-CCWRPAJNSA-N

Compound name

1-[(2R,5S)-5-[(6-methoxy-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]+	423.09518	193.7
[M+Na]+	445.07712	202.4
[M-H]-	421.08062	201.9
[M+NH4]+	440.12172	200.9
[M+K]+	461.05106	203.4
[M+H-H2O]+	405.08516	182.0
[M+HCOO]-	467.08610	213.4
[M+CH3COO]-	481.10175	222.4
[M+Na-2H]-	443.06257	193.7
[M]+	422.08735	199.9
[M]-	422.08845	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.09518

193.7

[M+Na]+

445.07712

202.4

[M-H]-

421.08062

201.9

[M+NH4]+

440.12172

200.9

[M+K]+

461.05106

203.4

[M+H-H2O]+

405.08516

182.0

[M+HCOO]-

467.08610

213.4

[M+CH3COO]-

481.10175

222.4

[M+Na-2H]-

443.06257

193.7

[M]+

422.08735

199.9

[M]-

422.08845

199.9

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

Cyclo-5-methoxy-sal-d4tmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe