CID 6437076

Arotinoid ethyl ester

Structural Information

Molecular Formula
C26H32O2
SMILES
CCOC(=O)C1=CC=C(C=C1)/C=C(\C)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
InChI
InChI=1S/C26H32O2/c1-7-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-22-23(17-21)26(5,6)15-14-25(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16+
InChIKey
NULUAKSYPPSJCO-FBMGVBCBSA-N
Compound name
ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

53
References

79
Patents

376.24023 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.24751 193.8
[M+Na]+ 399.22945 200.3
[M-H]- 375.23295 200.8
[M+NH4]+ 394.27405 211.1
[M+K]+ 415.20339 195.2
[M+H-H2O]+ 359.23749 185.8
[M+HCOO]- 421.23843 209.7
[M+CH3COO]- 435.25408 222.8
[M+Na-2H]- 397.21490 193.7
[M]+ 376.23968 195.1
[M]- 376.24078 195.1
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