CID 21118874

69777-64-6

Structural Information

Molecular Formula
C23H30O2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
InChI
InChI=1S/C23H30O2/c1-4-6-7-8-19-9-13-21(14-10-19)23(24)25-22-15-11-20(12-16-22)17-18(3)5-2/h9-16,18H,4-8,17H2,1-3H3/t18-/m0/s1
InChIKey
YCZTXNHTLUKHQL-SFHVURJKSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

338.22458 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.23186 186.9
[M+Na]+ 361.21380 191.1
[M-H]- 337.21730 192.4
[M+NH4]+ 356.25840 200.3
[M+K]+ 377.18774 186.7
[M+H-H2O]+ 321.22184 178.1
[M+HCOO]- 383.22278 206.8
[M+CH3COO]- 397.23843 215.4
[M+Na-2H]- 359.19925 186.1
[M]+ 338.22403 190.7
[M]- 338.22513 190.7
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