PubChemLite - 1036915-08-8 (C25H35N6O9PS)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(NCC4=CC=CC=C4)OCCSC(=O)C(C)(C)CO)O)O

InChI

InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)/t16-,18-,21-,25-,41?/m1/s1

InChIKey

FGHMGRXAHIXTBM-TWFJNEQDSA-N

Compound name

S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

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]+	627.19968	227.8
[M+Na]+	649.18162	236.2
[M-H]-	625.18512	223.2
[M+NH4]+	644.22622	229.7
[M+K]+	665.15556	229.1
[M+H-H2O]+	609.18966	211.5
[M+HCOO]-	671.19060	231.5
[M+CH3COO]-	685.20625	257.5
[M+Na-2H]-	647.16707	230.1
[M]+	626.19185	241.0
[M]-	626.19295	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.19968

227.8

[M+Na]+

649.18162

236.2

[M-H]-

625.18512

223.2

[M+NH4]+

644.22622

229.7

[M+K]+

665.15556

229.1

[M+H-H2O]+

609.18966

211.5

[M+HCOO]-

671.19060

231.5

[M+CH3COO]-

685.20625

257.5

[M+Na-2H]-

647.16707

230.1

[M]+

626.19185

241.0

[M]-

626.19295

241.0

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

1036915-08-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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