CID 85359141

1-[4-chloro-1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

Structural Information

Molecular Formula
C19H21ClO8
SMILES
CC1=C(C(=C2C(=C1Cl)C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)C
InChI
InChI=1S/C19H21ClO8/c1-7-12(8(2)22)16(24)13-9(14(7)20)4-3-5-10(13)27-19-18(26)17(25)15(23)11(6-21)28-19/h3-5,11,15,17-19,21,23-26H,6H2,1-2H3
InChIKey
HEPVWAFOECZRTB-UHFFFAOYSA-N
Compound name
1-[4-chloro-1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

412.0925 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09978 190.0
[M+Na]+ 435.08172 198.1
[M-H]- 411.08522 192.7
[M+NH4]+ 430.12632 198.6
[M+K]+ 451.05566 195.1
[M+H-H2O]+ 395.08976 184.5
[M+HCOO]- 457.09070 195.6
[M+CH3COO]- 471.10635 218.5
[M+Na-2H]- 433.06717 187.6
[M]+ 412.09195 193.6
[M]- 412.09305 193.6
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