CID 9875424

Bms-453

Structural Information

Molecular Formula
C27H24O2
SMILES
CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C27H24O2/c1-27(2)17-16-23(21-6-4-3-5-7-21)24-18-20(12-15-25(24)27)9-8-19-10-13-22(14-11-19)26(28)29/h3-16,18H,17H2,1-2H3,(H,28,29)/b9-8+
InChIKey
VUODRPPTYLBGFM-CMDGGOBGSA-N
Compound name
4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

317
Patents

380.17764 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18492 196.0
[M+Na]+ 403.16686 202.9
[M-H]- 379.17036 204.9
[M+NH4]+ 398.21146 209.5
[M+K]+ 419.14080 195.3
[M+H-H2O]+ 363.17490 185.9
[M+HCOO]- 425.17584 213.5
[M+CH3COO]- 439.19149 205.2
[M+Na-2H]- 401.15231 197.7
[M]+ 380.17709 194.6
[M]- 380.17819 194.6
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