CID 452283

N-acglucoseaminedipo4azddu

Structural Information

Molecular Formula
C17H26N6O15P2
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)N=[N+]=[N-])CO)O)O
InChI
InChI=1S/C17H26N6O15P2/c1-7(25)19-13-15(28)14(27)9(5-24)36-16(13)37-40(32,33)38-39(30,31)34-6-10-8(21-22-18)4-12(35-10)23-3-2-11(26)20-17(23)29/h2-3,8-10,12-16,24,27-28H,4-6H2,1H3,(H,19,25)(H,30,31)(H,32,33)(H,20,26,29)/t8-,9+,10+,12+,13+,14+,15+,16+/m0/s1
InChIKey
OQFHESRQKSRPCZ-RPFYLOLLSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.09314 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.10042 222.3
[M+Na]+ 639.08236 223.3
[M-H]- 615.08586 220.6
[M+NH4]+ 634.12696 223.6
[M+K]+ 655.05630 223.5
[M+H-H2O]+ 599.09040 211.5
[M+HCOO]- 661.09134 225.7
[M+CH3COO]- 675.10699 253.9
[M+Na-2H]- 637.06781 244.8
[M]+ 616.09259 233.4
[M]- 616.09369 233.4
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.