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
1
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]+ 425.21700 195.3
[M+Na]+ 447.19894 197.7
[M-H]- 423.20244 197.8
[M+NH4]+ 442.24354 204.1
[M+K]+ 463.17288 196.1
[M+H-H2O]+ 407.20698 188.9
[M+HCOO]- 469.20792 204.7
[M+CH3COO]- 483.22357 227.0
[M+Na-2H]- 445.18439 186.1
[M]+ 424.20917 194.2
[M]- 424.21027 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.