CID 135566714

Gdp-n-acetyl-alpha-d-perosamine(2-)

Structural Information

Molecular Formula
C18H28N6O15P2
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)O)O)NC(=O)C
InChI
InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1
InChIKey
QYYLCPNKZRMSFL-XEDXKBCUSA-N
Compound name
[(2R,3S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.10876 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.11604 225.3
[M+Na]+ 653.09798 227.4
[M-H]- 629.10148 219.7
[M+NH4]+ 648.14258 224.7
[M+K]+ 669.07192 227.3
[M+H-H2O]+ 613.10602 212.8
[M+HCOO]- 675.10696 226.7
[M+CH3COO]- 689.12261 230.9
[M+Na-2H]- 651.08343 226.7
[M]+ 630.10821 221.7
[M]- 630.10931 221.7
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

No patent data available for this compound.