CID 3006046

Chembl37376

Structural Information

Molecular Formula
C15H21N5OS
SMILES
CCCCCSC1=NC(=NC2=C1N=CN2/C=C\3/C[C@@H]3CO)N
InChI
InChI=1S/C15H21N5OS/c1-2-3-4-5-22-14-12-13(18-15(16)19-14)20(9-17-12)7-10-6-11(10)8-21/h7,9,11,21H,2-6,8H2,1H3,(H2,16,18,19)/b10-7-/t11-/m1/s1
InChIKey
OKZMFNLNCQRTCI-ZJRUKIMVSA-N
Compound name
[(1S,2Z)-2-[(2-amino-6-pentylsulfanylpurin-9-yl)methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

319.14667 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15395 179.1
[M+Na]+ 342.13589 191.2
[M-H]- 318.13939 180.9
[M+NH4]+ 337.18049 186.8
[M+K]+ 358.10983 181.8
[M+H-H2O]+ 302.14393 171.0
[M+HCOO]- 364.14487 193.5
[M+CH3COO]- 378.16052 188.4
[M+Na-2H]- 340.12134 178.7
[M]+ 319.14612 185.8
[M]- 319.14722 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe