CID 135398653

4a-carbinolamine tetrahydrobiopterin

Structural Information

Molecular Formula
C9H13N5O3
SMILES
C[C@@H]([C@@H]([C@H]1CN=C2C(=N1)C(=O)NC(=N2)N)O)O
InChI
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1
InChIKey
ZHQJVZLJDXWFFX-RPDRRWSUSA-N
Compound name
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

94
Patents

239.10184 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 153.0
[M+Na]+ 262.09106 162.0
[M-H]- 238.09456 148.8
[M+NH4]+ 257.13566 163.9
[M+K]+ 278.06500 157.6
[M+H-H2O]+ 222.09910 145.1
[M+HCOO]- 284.10004 166.7
[M+CH3COO]- 298.11569 188.6
[M+Na-2H]- 260.07651 158.1
[M]+ 239.10129 150.2
[M]- 239.10239 150.2
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.