PubChemLite - Thymidine 5'-(tetrahydrogen triphosphate), 3'-carboxamido-3'-deoxy- (C11H18N3O14P3)

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)N

InChI

InChI=1S/C11H18N3O14P3/c1-5-3-14(11(17)13-10(5)16)8-2-6(9(12)15)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H2,12,15)(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey

WHBDCDUQZCLOSO-XLPZGREQSA-N

Compound name

[[(2S,3S,5R)-3-carbamoyl-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]+	510.00743	190.5
[M+Na]+	531.98937	194.5
[M-H]-	507.99287	188.6
[M+NH4]+	527.03397	190.9
[M+K]+	547.96331	188.9
[M+H-H2O]+	491.99741	176.8
[M+HCOO]-	553.99835	193.8
[M+CH3COO]-	568.01400	232.0
[M+Na-2H]-	529.97482	195.2
[M]+	508.99960	182.2
[M]-	509.00070	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.00743

190.5

[M+Na]+

531.98937

194.5

[M-H]-

507.99287

188.6

[M+NH4]+

527.03397

190.9

[M+K]+

547.96331

188.9

[M+H-H2O]+

491.99741

176.8

[M+HCOO]-

553.99835

193.8

[M+CH3COO]-

568.01400

232.0

[M+Na-2H]-

529.97482

195.2

[M]+

508.99960

182.2

[M]-

509.00070

182.2

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'-carboxamido-3'-deoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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