PubChemLite - Nsc701202 (C22H33N2O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C

InChI

InChI=1S/C22H33N2O9P/c1-14-10-24(20(28)23-19(14)27)18-9-8-15(33-18)11-30-34(29,31-12-16(25)21(2,3)4)32-13-17(26)22(5,6)7/h8-10,15,18H,11-13H2,1-7H3,(H,23,27,28)

InChIKey

BCELCELMWQQJDG-UHFFFAOYSA-N

Compound name

bis(3,3-dimethyl-2-oxobutyl) [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate

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]+	501.19966	212.6
[M+Na]+	523.18160	216.6
[M-H]-	499.18510	215.2
[M+NH4]+	518.22620	216.9
[M+K]+	539.15554	218.1
[M+H-H2O]+	483.18964	203.3
[M+HCOO]-	545.19058	229.3
[M+CH3COO]-	559.20623	237.9
[M+Na-2H]-	521.16705	212.2
[M]+	500.19183	222.1
[M]-	500.19293	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19966

212.6

[M+Na]+

523.18160

216.6

[M-H]-

499.18510

215.2

[M+NH4]+

518.22620

216.9

[M+K]+

539.15554

218.1

[M+H-H2O]+

483.18964

203.3

[M+HCOO]-

545.19058

229.3

[M+CH3COO]-

559.20623

237.9

[M+Na-2H]-

521.16705

212.2

[M]+

500.19183

222.1

[M]-

500.19293

222.1

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

Nsc701202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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