CID 10451136

Methyl 4-o-demethylbarbatate

Structural Information

Molecular Formula
C19H20O7
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C)O
InChI
InChI=1S/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3
InChIKey
ODMVDRJFBPXTRQ-UHFFFAOYSA-N
Compound name
(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.1209 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 179.0
[M+Na]+ 383.11012 188.4
[M-H]- 359.11362 183.5
[M+NH4]+ 378.15472 190.7
[M+K]+ 399.08406 186.3
[M+H-H2O]+ 343.11816 172.1
[M+HCOO]- 405.11910 196.7
[M+CH3COO]- 419.13475 214.3
[M+Na-2H]- 381.09557 175.7
[M]+ 360.12035 184.9
[M]- 360.12145 184.9
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