CID 21118875

69777-71-5

Structural Information

Molecular Formula
C31H38O2
SMILES
CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C[C@@H](C)CC
InChI
InChI=1S/C31H38O2/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)28-17-19-29(20-18-28)31(32)33-30-21-13-26(14-22-30)23-24(3)5-2/h11-22,24H,4-10,23H2,1-3H3/t24-/m0/s1
InChIKey
OFPKTMNHQRPVJW-DEOSSOPVSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-(4-heptylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

442.28717 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.29445 217.4
[M+Na]+ 465.27639 219.9
[M-H]- 441.27989 225.1
[M+NH4]+ 460.32099 225.9
[M+K]+ 481.25033 213.3
[M+H-H2O]+ 425.28443 206.1
[M+HCOO]- 487.28537 235.5
[M+CH3COO]- 501.30102 235.8
[M+Na-2H]- 463.26184 213.8
[M]+ 442.28662 221.2
[M]- 442.28772 221.2
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