CID 136032508

Gdp-n,n'-diacetylbacillosamine(2-)

Structural Information

Molecular Formula
C20H31N7O15P2
SMILES
C[C@@H]1[C@H]([C@@H]([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)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C20H31N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H,23,28)(H,24,29)(H,34,35)(H,36,37)(H3,21,25,26,33)/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1
InChIKey
UFDVBOLRIAJRHF-ZSSIDFSASA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

671.1353 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.14258 234.0
[M+Na]+ 694.12452 235.4
[M-H]- 670.12802 229.2
[M+NH4]+ 689.16912 233.5
[M+K]+ 710.09846 235.5
[M+H-H2O]+ 654.13256 220.7
[M+HCOO]- 716.13350 235.2
[M+CH3COO]- 730.14915 239.2
[M+Na-2H]- 692.10997 238.4
[M]+ 671.13475 233.6
[M]- 671.13585 233.6
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