PubChemLite - Mettp (C12H19N2O15P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)C)O

InChI

InChI=1S/C12H19N2O15P3/c1-6-4-14(11(18)13-10(6)17)9-3-8(16)12(27-9,7(2)15)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,8-9,16H,3,5H2,1-2H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t8-,9+,12-/m0/s1

InChIKey

QQOCBVIJPIEWKC-SBMIAAHKSA-N

Compound name

[[(2R,3S,5R)-2-acetyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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]+	525.00708	183.0
[M+Na]+	546.98902	187.7
[M-H]-	522.99252	181.9
[M+NH4]+	542.03362	183.5
[M+K]+	562.96296	179.4
[M+H-H2O]+	506.99706	169.9
[M+HCOO]-	568.99800	186.7
[M+CH3COO]-	583.01365	229.6
[M+Na-2H]-	544.97447	187.2
[M]+	523.99925	172.8
[M]-	524.00035	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.00708

183.0

[M+Na]+

546.98902

187.7

[M-H]-

522.99252

181.9

[M+NH4]+

542.03362

183.5

[M+K]+

562.96296

179.4

[M+H-H2O]+

506.99706

169.9

[M+HCOO]-

568.99800

186.7

[M+CH3COO]-

583.01365

229.6

[M+Na-2H]-

544.97447

187.2

[M]+

523.99925

172.8

[M]-

524.00035

172.8

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

Mettp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe