CID 135600932

Gdp-d-glycero-alpha-d-manno-heptose(2-)

Structural Information

Molecular Formula
C17H27N5O17P2
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1
InChIKey
HRUXIQZFNLQZQA-LNASZZQASA-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,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

635.0877 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.09498 223.4
[M+Na]+ 658.07692 225.0
[M-H]- 634.08042 217.5
[M+NH4]+ 653.12152 222.5
[M+K]+ 674.05086 225.6
[M+H-H2O]+ 618.08496 211.4
[M+HCOO]- 680.08590 224.5
[M+CH3COO]- 694.10155 228.7
[M+Na-2H]- 656.06237 222.8
[M]+ 635.08715 216.3
[M]- 635.08825 216.3
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