CID 139583825

Biopterin-a-glucoside

Structural Information

Molecular Formula
C15H21N5O8
SMILES
C[C@H]([C@@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C15H21N5O8/c1-4(27-14-11(25)10(24)9(23)6(3-21)28-14)8(22)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h2,4,6,8-11,14,21-25H,3H2,1H3,(H3,16,17,19,20,26)/t4-,6?,8+,9?,10?,11?,14?/m1/s1
InChIKey
UBSQWCUHJNTZFU-STDHHERASA-N
Compound name
2-amino-6-[(1R,2R)-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.139 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14628 193.0
[M+Na]+ 422.12822 198.4
[M-H]- 398.13172 188.7
[M+NH4]+ 417.17282 193.6
[M+K]+ 438.10216 195.9
[M+H-H2O]+ 382.13626 183.7
[M+HCOO]- 444.13720 196.9
[M+CH3COO]- 458.15285 217.1
[M+Na-2H]- 420.11367 191.7
[M]+ 399.13845 189.9
[M]- 399.13955 189.9
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.