CID 445981

2',4'-dinitrophenyl-2deoxy-2-fluro-b-d-cellobioside

Structural Information

Molecular Formula
C18H23FN2O14
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)F
InChI
InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1
InChIKey
WFVCNOHOODVBQK-IUBYCILNSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

510.11334 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.12062 218.4
[M+Na]+ 533.10256 220.5
[M-H]- 509.10606 217.5
[M+NH4]+ 528.14716 221.8
[M+K]+ 549.07650 219.3
[M+H-H2O]+ 493.11060 211.7
[M+HCOO]- 555.11154 224.0
[M+CH3COO]- 569.12719 221.8
[M+Na-2H]- 531.08801 257.8
[M]+ 510.11279 248.9
[M]- 510.11389 248.9
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

patents stripe