CID 3068331

Methanone, (2-methylphenyl)(5-methyl-2-(beta-d-xylopyranosyloxy)phenyl)-

Structural Information

Molecular Formula
C20H22O6
SMILES
CC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C(=O)C3=CC=CC=C3C
InChI
InChI=1S/C20H22O6/c1-11-7-8-16(26-20-19(24)18(23)15(21)10-25-20)14(9-11)17(22)13-6-4-3-5-12(13)2/h3-9,15,18-21,23-24H,10H2,1-2H3/t15-,18+,19-,20+/m1/s1
InChIKey
DIJILNYBBGBSNM-NMLACTOBSA-N
Compound name
(2-methylphenyl)-[5-methyl-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.14163 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 183.5
[M+Na]+ 381.13085 189.2
[M-H]- 357.13435 190.2
[M+NH4]+ 376.17545 192.7
[M+K]+ 397.10479 186.8
[M+H-H2O]+ 341.13889 175.1
[M+HCOO]- 403.13983 197.6
[M+CH3COO]- 417.15548 210.7
[M+Na-2H]- 379.11630 182.2
[M]+ 358.14108 182.7
[M]- 358.14218 182.7
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.