CID 14635430

Schembl31402526

Structural Information

Molecular Formula
C20H28O2
SMILES
CC12CCCC(C1C=CC34C2CCC(C3)C(=C)C4)(C)C(=O)O
InChI
InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h7,10,14-16H,1,4-6,8-9,11-12H2,2-3H3,(H,21,22)
InChIKey
CZTZKVUEUYRGFD-UHFFFAOYSA-N
Compound name
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-2-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

300.20892 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 175.5
[M+Na]+ 323.19814 180.8
[M-H]- 299.20164 177.9
[M+NH4]+ 318.24274 200.5
[M+K]+ 339.17208 174.7
[M+H-H2O]+ 283.20618 169.5
[M+HCOO]- 345.20712 184.0
[M+CH3COO]- 359.22277 184.4
[M+Na-2H]- 321.18359 176.8
[M]+ 300.20837 169.0
[M]- 300.20947 169.0
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

patents stripe