CID 166451398

2308574-23-2

Structural Information

Molecular Formula
C23H32O6
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCCC(=O)OC2=C(C=C(C=C2)C=O)OC)C(C)C
InChI
InChI=1S/C23H32O6/c1-15(2)18-10-8-16(3)12-20(18)29-23(26)7-5-6-22(25)28-19-11-9-17(14-24)13-21(19)27-4/h9,11,13-16,18,20H,5-8,10,12H2,1-4H3/t16-,18+,20-/m1/s1
InChIKey
NTQGYDCZGXFSTE-IMFGXOCKSA-N
Compound name
5-O-(4-formyl-2-methoxyphenyl) 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] pentanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

404.21988 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.22716 197.0
[M+Na]+ 427.20910 199.8
[M-H]- 403.21260 202.2
[M+NH4]+ 422.25370 207.6
[M+K]+ 443.18304 198.3
[M+H-H2O]+ 387.21714 188.5
[M+HCOO]- 449.21808 212.7
[M+CH3COO]- 463.23373 226.1
[M+Na-2H]- 425.19455 191.7
[M]+ 404.21933 201.2
[M]- 404.22043 201.2
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.