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]+ 429.29994 207.4
[M+Na]+ 451.28188 213.5
[M+NH4]+ 446.32648 216.8
[M+K]+ 467.25582 205.8
[M-H]- 427.28538 206.6
[M+Na-2H]- 449.26733 204.8
[M]+ 428.29211 207.9
[M]- 428.29321 207.9
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.