CID 135703419

Deoxysepiapterin

Structural Information

Molecular Formula
C9H11N5O2
SMILES
CCC(=O)C1=NC2=C(NC1)N=C(NC2=O)N
InChI
InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)
InChIKey
MXQYRFPIGKAGPW-UHFFFAOYSA-N
Compound name
2-amino-6-propanoyl-7,8-dihydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

221.09128 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09856 150.2
[M+Na]+ 244.08050 159.5
[M-H]- 220.08400 146.8
[M+NH4]+ 239.12510 162.5
[M+K]+ 260.05444 154.2
[M+H-H2O]+ 204.08854 142.0
[M+HCOO]- 266.08948 165.0
[M+CH3COO]- 280.10513 187.0
[M+Na-2H]- 242.06595 155.8
[M]+ 221.09073 146.2
[M]- 221.09183 146.2
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