CID 3068338

Methanone, (4-((2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)oxy)phenyl)(4-nitrophenyl)-, hydrate

Structural Information

Molecular Formula
C21H22N2O9
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])CO)O)O
InChI
InChI=1S/C21H22N2O9/c1-11(25)22-17-20(28)19(27)16(10-24)32-21(17)31-15-8-4-13(5-9-15)18(26)12-2-6-14(7-3-12)23(29)30/h2-9,16-17,19-21,24,27-28H,10H2,1H3,(H,22,25)/t16-,17-,19-,20-,21-/m1/s1
InChIKey
AQWXPRPAECFWTN-XGAGZNTDSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(4-nitrobenzoyl)phenoxy]oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

446.13254 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13982 199.4
[M+Na]+ 469.12176 200.6
[M-H]- 445.12526 205.3
[M+NH4]+ 464.16636 202.8
[M+K]+ 485.09570 195.6
[M+H-H2O]+ 429.12980 194.0
[M+HCOO]- 491.13074 214.2
[M+CH3COO]- 505.14639 222.3
[M+Na-2H]- 467.10721 200.1
[M]+ 446.13199 196.7
[M]- 446.13309 196.7
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