CID 49867330

Ns00072259

Structural Information

Molecular Formula
C15H25N7O7S2
SMILES
CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=N[C@@H]32)N)O)O)N
InChI
InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11+,13+,15+/m0/s1
InChIKey
SQDXXTAOGLOMRP-YXLKLBPXSA-N
Compound name
[(2R,3S,4R,5R)-5-[(4R)-6-amino-1,4-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.1257 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.13298 198.3
[M+Na]+ 502.11492 201.3
[M-H]- 478.11842 196.7
[M+NH4]+ 497.15952 201.4
[M+K]+ 518.08886 198.5
[M+H-H2O]+ 462.12296 193.4
[M+HCOO]- 524.12390 199.4
[M+CH3COO]- 538.13955 232.6
[M+Na-2H]- 500.10037 197.3
[M]+ 479.12515 198.9
[M]- 479.12625 198.9
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.