CID 50215

Einecs 271-425-9

Structural Information

Molecular Formula
C22H34O4
SMILES
CC1CC=CCC1COC(=O)CCCCC(=O)OCC2CC=CCC2C
InChI
InChI=1S/C22H34O4/c1-17-9-3-5-11-19(17)15-25-21(23)13-7-8-14-22(24)26-16-20-12-6-4-10-18(20)2/h3-6,17-20H,7-16H2,1-2H3
InChIKey
FVBFUZKTISMNMG-UHFFFAOYSA-N
Compound name
bis[(6-methylcyclohex-3-en-1-yl)methyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 192.2
[M+Na]+ 385.23492 192.8
[M-H]- 361.23842 196.3
[M+NH4]+ 380.27952 204.1
[M+K]+ 401.20886 190.1
[M+H-H2O]+ 345.24296 183.5
[M+HCOO]- 407.24390 207.2
[M+CH3COO]- 421.25955 216.6
[M+Na-2H]- 383.22037 188.3
[M]+ 362.24515 192.0
[M]- 362.24625 192.0
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

patents stripe