CID 155293380

Ns00073745

Structural Information

Molecular Formula
C24H35NO17S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)S[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-,22+,23-,24-/m0/s1
InChIKey
VWNONHZCCMYIGR-HSIUCKIRSA-N
Compound name
(2S,3R,4S,5S,6S)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.1626 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.16988 239.3
[M+Na]+ 664.15182 241.9
[M-H]- 640.15532 235.9
[M+NH4]+ 659.19642 241.6
[M+K]+ 680.12576 241.0
[M+H-H2O]+ 624.15986 234.5
[M+HCOO]- 686.16080 243.4
[M+CH3COO]- 700.17645 250.5
[M+Na-2H]- 662.13727 272.5
[M]+ 641.16205 258.9
[M]- 641.16315 258.9
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

No patent data available for this compound.