CID 135499495

Ddi-5'-opo2sh2 gly deriv.

Structural Information

Molecular Formula
C16H23N6O7PS
SMILES
CNC(=O)CSP(=O)(NCC(=O)OC)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C16H23N6O7PS/c1-17-11(23)7-31-30(26,21-5-13(24)27-2)28-6-10-3-4-12(29-10)22-9-20-14-15(22)18-8-19-16(14)25/h8-10,12H,3-7H2,1-2H3,(H,17,23)(H,21,26)(H,18,19,25)/t10-,12+,30?/m0/s1
InChIKey
NEQJQLHABMTHBO-ULQSCLPBSA-N
Compound name
methyl 2-[[[2-(methylamino)-2-oxoethyl]sulfanyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.10864 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.11592 199.3
[M+Na]+ 497.09786 203.0
[M-H]- 473.10136 200.8
[M+NH4]+ 492.14246 204.2
[M+K]+ 513.07180 202.9
[M+H-H2O]+ 457.10590 189.0
[M+HCOO]- 519.10684 216.1
[M+CH3COO]- 533.12249 232.0
[M+Na-2H]- 495.08331 198.1
[M]+ 474.10809 205.7
[M]- 474.10919 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.