CID 135435112

7,8-dihydro-7-methyl-8-thioxoguanosine

Structural Information

Molecular Formula
C11H15N5O5S
SMILES
CN1C2=C(N=C(NC2=O)N)N(C1=S)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H15N5O5S/c1-15-4-7(13-10(12)14-8(4)20)16(11(15)22)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,13,14,20)/t3-,5-,6-,9-/m1/s1
InChIKey
RYCBQZRMWCNRMH-UUOKFMHZSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-8-sulfanylidene-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

329.07938 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08666 173.9
[M+Na]+ 352.06860 186.3
[M-H]- 328.07210 174.4
[M+NH4]+ 347.11320 184.5
[M+K]+ 368.04254 180.9
[M+H-H2O]+ 312.07664 168.7
[M+HCOO]- 374.07758 183.8
[M+CH3COO]- 388.09323 183.8
[M+Na-2H]- 350.05405 170.5
[M]+ 329.07883 176.4
[M]- 329.07993 176.4
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