CID 155802087

6-hydroxy-1,7-dimethyl-4-(6-oxo-1h-purin-9-yl)-4,5,6,7-tetrahydroindole-3-carbaldehyde

Structural Information

Molecular Formula
C16H17N5O3
SMILES
CC1C(CC(C2=C1N(C=C2C=O)C)N3C=NC4=C3N=CNC4=O)O
InChI
InChI=1S/C16H17N5O3/c1-8-11(23)3-10(12-9(5-22)4-20(2)14(8)12)21-7-19-13-15(21)17-6-18-16(13)24/h4-8,10-11,23H,3H2,1-2H3,(H,17,18,24)
InChIKey
HIODDSQIKRMOBZ-UHFFFAOYSA-N
Compound name
6-hydroxy-1,7-dimethyl-4-(6-oxo-1H-purin-9-yl)-4,5,6,7-tetrahydroindole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.13315 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.14043 179.2
[M+Na]+ 350.12237 191.7
[M-H]- 326.12587 180.9
[M+NH4]+ 345.16697 191.5
[M+K]+ 366.09631 184.8
[M+H-H2O]+ 310.13041 170.6
[M+HCOO]- 372.13135 193.5
[M+CH3COO]- 386.14700 189.3
[M+Na-2H]- 348.10782 178.6
[M]+ 327.13260 181.4
[M]- 327.13370 181.4
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.