CID 5287705

Alrt 1550

Structural Information

Molecular Formula
C23H32O2
SMILES
C/C(=C\C(=O)O)/C=C/C=C(\C)/C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
InChIKey
JMPZTWDLOGTBPM-OUQSKUGOSA-N
Compound name
(2E,4E,6E)-7-(3,5-ditert-butylphenyl)-3-methylocta-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

669
Patents

340.24023 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.24751 183.9
[M+Na]+ 363.22945 188.5
[M-H]- 339.23295 185.5
[M+NH4]+ 358.27405 197.6
[M+K]+ 379.20339 183.8
[M+H-H2O]+ 323.23749 178.7
[M+HCOO]- 385.23843 197.7
[M+CH3COO]- 399.25408 213.7
[M+Na-2H]- 361.21490 181.7
[M]+ 340.23968 184.8
[M]- 340.24078 184.8
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