PubChemLite - N-mcd4ttp (C12H17N2O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@]3([C@@H]2C3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C12H17N2O12P3/c1-7-5-14(11(16)13-10(7)15)9-2-3-12(4-8(9)12)6-24-28(20,21)26-29(22,23)25-27(17,18)19/h2-3,5,8-9H,4,6H2,1H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t8-,9+,12-/m1/s1

InChIKey

JTFZQNJUWZQTAU-VDDIYKPWSA-N

Compound name

[hydroxy-[[(1R,4S,5S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-bicyclo[3.1.0]hex-2-enyl]methoxy]phosphoryl] 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]+	475.00670	196.6
[M+Na]+	496.98864	202.3
[M-H]-	472.99214	193.3
[M+NH4]+	492.03324	199.2
[M+K]+	512.96258	201.7
[M+H-H2O]+	456.99668	186.9
[M+HCOO]-	518.99762	220.7
[M+CH3COO]-	533.01327	222.5
[M+Na-2H]-	494.97409	201.9
[M]+	473.99887	204.9
[M]-	473.99997	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.00670

196.6

[M+Na]+

496.98864

202.3

[M-H]-

472.99214

193.3

[M+NH4]+

492.03324

199.2

[M+K]+

512.96258

201.7

[M+H-H2O]+

456.99668

186.9

[M+HCOO]-

518.99762

220.7

[M+CH3COO]-

533.01327

222.5

[M+Na-2H]-

494.97409

201.9

[M]+

473.99887

204.9

[M]-

473.99997

204.9

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

N-mcd4ttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe