CID 106993

Einecs 267-905-2

Structural Information

Molecular Formula
C22H32O8
SMILES
CC1CC(C(CC1C2C(C(CC(C2OC(=O)C=C)O)C)C(=O)OC)OC(=O)C=C)O
InChI
InChI=1S/C22H32O8/c1-6-17(25)29-16-10-13(11(3)8-14(16)23)20-19(22(27)28-5)12(4)9-15(24)21(20)30-18(26)7-2/h6-7,11-16,19-21,23-24H,1-2,8-10H2,3-5H3
InChIKey
GAMZTBFTHPAOHJ-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-2-(4-hydroxy-2-methyl-5-prop-2-enoyloxycyclohexyl)-6-methyl-3-prop-2-enoyloxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.20972 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.216996 195.3
[M+Na]+ 447.198938 197.7
[M-H]- 423.202444 197.8
[M+NH4]+ 442.243543 204.1
[M+K]+ 463.172878 196.1
[M+H-H2O]+ 407.206980 188.9
[M+HCOO]- 469.207921 204.7
[M+CH3COO]- 483.223571 227.0
[M+Na-2H]- 445.184386 186.1
[M]+ 424.20917142 194.2
[M]- 424.21026858 194.2
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.