CID 494063

[(6s,7s)-6-(6-amino-2-chloro-purin-9-yl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3]dioxin-7-yl] methanesulfonate

Structural Information

Molecular Formula
C14H18ClN5O6S
SMILES
CC1(OCC2C(O1)[C@@H]([C@H](O2)N3C=NC4=C(N=C(N=C43)Cl)N)OS(=O)(=O)C)C
InChI
InChI=1S/C14H18ClN5O6S/c1-14(2)23-4-6-8(25-14)9(26-27(3,21)22)12(24-6)20-5-17-7-10(16)18-13(15)19-11(7)20/h5-6,8-9,12H,4H2,1-3H3,(H2,16,18,19)/t6?,8?,9-,12-/m0/s1
InChIKey
QRELBCVFRNDZJZ-SJVFEVJJSA-N
Compound name
[(6S,7S)-6-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.06662 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07390 191.5
[M+Na]+ 442.05584 203.8
[M-H]- 418.05934 198.0
[M+NH4]+ 437.10044 201.5
[M+K]+ 458.02978 203.6
[M+H-H2O]+ 402.06388 186.8
[M+HCOO]- 464.06482 195.8
[M+CH3COO]- 478.08047 201.8
[M+Na-2H]- 440.04129 193.7
[M]+ 419.06607 201.4
[M]- 419.06717 201.4
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.