CID 135926535

Gdp-beta-l-colitose(2-)

Structural Information

Molecular Formula
C16H25N5O14P2
SMILES
C[C@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O
InChI
InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1
InChIKey
GRUFZTGABLSDFG-CQDAXFISSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5S,6S)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

573.08734 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.09462 214.5
[M+Na]+ 596.07656 217.4
[M-H]- 572.08006 207.8
[M+NH4]+ 591.12116 213.7
[M+K]+ 612.05050 216.7
[M+H-H2O]+ 556.08460 202.0
[M+HCOO]- 618.08554 216.0
[M+CH3COO]- 632.10119 220.4
[M+Na-2H]- 594.06201 212.4
[M]+ 573.08679 207.9
[M]- 573.08789 207.9
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

patents stripe