PubChemLite - 5-methyldeoxycytidine 5'-diphosphate(3-) (C10H17N3O10P2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey

SHFOWZBOBJJZAP-XLPZGREQSA-N

Compound name

[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 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]+	402.04618	181.3
[M+Na]+	424.02812	184.5
[M+NH4]+	419.07272	180.0
[M+K]+	440.00206	190.8
[M-H]-	400.03162	176.5
[M+Na-2H]-	422.01357	178.1
[M]+	401.03835	179.2
[M]-	401.03945	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.04618

181.3

[M+Na]+

424.02812

184.5

[M+NH4]+

419.07272

180.0

[M+K]+

440.00206

190.8

[M-H]-

400.03162

176.5

[M+Na-2H]-

422.01357

178.1

[M]+

401.03835

179.2

[M]-

401.03945

179.2

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

5-methyldeoxycytidine 5'-diphosphate(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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