CID 68066

Atranorin

Structural Information

Molecular Formula
C19H18O8
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
InChI
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
InChIKey
YLOYKYXNDHOHHT-UHFFFAOYSA-N
Compound name
(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

108
References

148
Patents

374.10016 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10744 180.0
[M+Na]+ 397.08938 189.3
[M-H]- 373.09288 184.5
[M+NH4]+ 392.13398 190.8
[M+K]+ 413.06332 187.5
[M+H-H2O]+ 357.09742 172.9
[M+HCOO]- 419.09836 198.0
[M+CH3COO]- 433.11401 216.0
[M+Na-2H]- 395.07483 176.9
[M]+ 374.09961 186.6
[M]- 374.10071 186.6
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