PubChemLite - Thymidine 5'-(tetrahydrogen triphosphate), 3'-acetyl-3'-deoxy- (C12H19N2O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H19N2O14P3/c1-6-4-14(12(17)13-11(6)16)10-3-8(7(2)15)9(26-10)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9-,10-/m1/s1

InChIKey

HIXSRZASINQXIJ-OPRDCNLKSA-N

Compound name

[[(2S,3S,5R)-3-acetyl-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]+	509.01218	190.1
[M+Na]+	530.99412	194.6
[M-H]-	506.99762	205.1
[M+NH4]+	526.03872	203.5
[M+K]+	546.96806	187.0
[M+H-H2O]+	491.00216	176.5
[M+HCOO]-	553.00310	224.5
[M+CH3COO]-	567.01875	229.1
[M+Na-2H]-	528.97957	193.0
[M]+	508.00435	180.4
[M]-	508.00545	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.01218

190.1

[M+Na]+

530.99412

194.6

[M-H]-

506.99762

205.1

[M+NH4]+

526.03872

203.5

[M+K]+

546.96806

187.0

[M+H-H2O]+

491.00216

176.5

[M+HCOO]-

553.00310

224.5

[M+CH3COO]-

567.01875

229.1

[M+Na-2H]-

528.97957

193.0

[M]+

508.00435

180.4

[M]-

508.00545

180.4

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

Thymidine 5'-(tetrahydrogen triphosphate), 3'-acetyl-3'-deoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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