CID 3922

153559-76-3

Structural Information

Molecular Formula
C24H29NO2
SMILES
CC1=CC2=C(C=C1C3(CC3)C4=NC=C(C=C4)C(=O)O)C(CCC2(C)C)(C)C
InChI
InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
InChIKey
SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Compound name
6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

109
References

2303
Patents

363.21982 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.227096 188.7
[M+Na]+ 386.209038 198.5
[M-H]- 362.212544 197.2
[M+NH4]+ 381.253643 201.6
[M+K]+ 402.182978 194.9
[M+H-H2O]+ 346.217080 181.5
[M+HCOO]- 408.218021 202.7
[M+CH3COO]- 422.233671 198.4
[M+Na-2H]- 384.194486 190.9
[M]+ 363.21927142 191.8
[M]- 363.22036858 191.8
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