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 207.3
[M+Na]+ 451.28188 210.3
[M-H]- 427.28538 207.8
[M+NH4]+ 446.32648 225.6
[M+K]+ 467.25582 204.9
[M+H-H2O]+ 411.28992 202.4
[M+HCOO]- 473.29086 211.1
[M+CH3COO]- 487.30651 234.3
[M+Na-2H]- 449.26733 201.6
[M]+ 428.29211 204.8
[M]- 428.29321 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.