CID 14034471

(e)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid

Structural Information

Molecular Formula
C30H46O3
SMILES
CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
InChI
InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+
InChIKey
MZPNVEOVZSHYMZ-AWQFTUOYSA-N
Compound name
(E)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.3447 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 209.6
[M+Na]+ 477.33392 217.1
[M+NH4]+ 472.37852 224.0
[M+K]+ 493.30786 205.5
[M-H]- 453.33742 218.4
[M+Na-2H]- 475.31937 215.5
[M]+ 454.34415 215.0
[M]- 454.34525 215.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.