PubChemLite - Bis(o-ab)-d4tmp (C28H29N2O11P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OCC3=CC=CC=C3OC(=O)C)OCC4=CC=CC=C4OC(=O)C

InChI

InChI=1S/C28H29N2O11P/c1-18-14-30(28(34)29-27(18)33)26-13-12-23(41-26)17-38-42(35,36-15-21-8-4-6-10-24(21)39-19(2)31)37-16-22-9-5-7-11-25(22)40-20(3)32/h4-14,23,26H,15-17H2,1-3H3,(H,29,33,34)/t23-,26+/m0/s1

InChIKey

BCSIKXKBBNDZFI-JYFHCDHNSA-N

Compound name

[2-[[(2-acetyloxyphenyl)methoxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxymethyl]phenyl] acetate

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]+	601.15818	231.4
[M+Na]+	623.14012	234.1
[M-H]-	599.14362	240.2
[M+NH4]+	618.18472	229.6
[M+K]+	639.11406	235.5
[M+H-H2O]+	583.14816	217.0
[M+HCOO]-	645.14910	250.9
[M+CH3COO]-	659.16475	254.6
[M+Na-2H]-	621.12557	227.2
[M]+	600.15035	240.8
[M]-	600.15145	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.15818

231.4

[M+Na]+

623.14012

234.1

[M-H]-

599.14362

240.2

[M+NH4]+

618.18472

229.6

[M+K]+

639.11406

235.5

[M+H-H2O]+

583.14816

217.0

[M+HCOO]-

645.14910

250.9

[M+CH3COO]-

659.16475

254.6

[M+Na-2H]-

621.12557

227.2

[M]+

600.15035

240.8

[M]-

600.15145

240.8

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

Bis(o-ab)-d4tmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe