CID 9909190

Bms 493

Structural Information

Molecular Formula
C29H24O2
SMILES
CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C#CC4=CC=CC=C4)C
InChI
InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
InChIKey
YCADIXLLWMXYKW-CMDGGOBGSA-N
Compound name
4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

160
Patents

404.17764 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18492 212.6
[M+Na]+ 427.16686 223.1
[M-H]- 403.17036 218.1
[M+NH4]+ 422.21146 223.6
[M+K]+ 443.14080 209.5
[M+H-H2O]+ 387.17490 197.1
[M+HCOO]- 449.17584 224.1
[M+CH3COO]- 463.19149 219.0
[M+Na-2H]- 425.15231 211.2
[M]+ 404.17709 205.3
[M]- 404.17819 205.3
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