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
1
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]+ 405.227156 197.0
[M+Na]+ 427.209098 199.8
[M-H]- 403.212604 202.2
[M+NH4]+ 422.253703 207.6
[M+K]+ 443.183038 198.3
[M+H-H2O]+ 387.217140 188.5
[M+HCOO]- 449.218081 212.7
[M+CH3COO]- 463.233731 226.1
[M+Na-2H]- 425.194546 191.7
[M]+ 404.21933142 201.2
[M]- 404.22042858 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.