CID 135398579

Sepiapterin

Structural Information

Molecular Formula
C9H11N5O3
SMILES
C[C@@H](C(=O)C1=NC2=C(NC1)N=C(NC2=O)N)O
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1
InChIKey
VPVOXUSPXFPWBN-VKHMYHEASA-N
Compound name
2-amino-6-[(2S)-2-hydroxypropanoyl]-7,8-dihydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

223
References

1004
Patents

237.08618 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09346 153.0
[M+Na]+ 260.07540 161.4
[M-H]- 236.07890 148.4
[M+NH4]+ 255.12000 163.7
[M+K]+ 276.04934 156.6
[M+H-H2O]+ 220.08344 145.1
[M+HCOO]- 282.08438 165.5
[M+CH3COO]- 296.10003 188.2
[M+Na-2H]- 258.06085 157.1
[M]+ 237.08563 148.1
[M]- 237.08673 148.1
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