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

122
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

literature stripe

Patent stripe

patents stripe