CID 208444

Brn 3177998

Structural Information

Molecular Formula
C27H40O4
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C4CC3(C(=CC4=O)C(=O)O)C)C
InChI
InChI=1S/C27H40O4/c1-15(2)7-6-8-16(3)18-9-10-19-23-20(11-12-26(18,19)4)27(5)14-17(24(23)29)22(28)13-21(27)25(30)31/h13,15-20,23H,6-12,14H2,1-5H3,(H,30,31)
InChIKey
CPOBSJFACVUGSW-UHFFFAOYSA-N
Compound name
1,5-dimethyl-6-(6-methylheptan-2-yl)-11,13-dioxotetracyclo[10.3.1.02,10.05,9]hexadec-14-ene-15-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.29266 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.299936 207.3
[M+Na]+ 451.281878 210.3
[M-H]- 427.285384 207.8
[M+NH4]+ 446.326483 225.6
[M+K]+ 467.255818 204.9
[M+H-H2O]+ 411.289920 202.4
[M+HCOO]- 473.290861 211.1
[M+CH3COO]- 487.306511 234.3
[M+Na-2H]- 449.267326 201.6
[M]+ 428.29211142 204.8
[M]- 428.29320858 204.8
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.