CID 445576

Ch 80

Structural Information

Molecular Formula
C24H26O3
SMILES
CC1(CCC(C2=C1C=CC(=C2)C(=O)/C=C/C3=CC=C(C=C3)C(=O)O)(C)C)C
InChI
InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
InChIKey
ZXQHMEUGMCXKLO-KPKJPENVSA-N
Compound name
4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

42
Patents

362.1882 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19548 187.5
[M+Na]+ 385.17742 194.5
[M-H]- 361.18092 193.4
[M+NH4]+ 380.22202 204.3
[M+K]+ 401.15136 189.2
[M+H-H2O]+ 345.18546 180.2
[M+HCOO]- 407.18640 202.8
[M+CH3COO]- 421.20205 216.6
[M+Na-2H]- 383.16287 188.2
[M]+ 362.18765 187.2
[M]- 362.18875 187.2
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