CID 23425054

6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C40H48O2
SMILES
CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=CC2(C)C)O)C)/C)/C)C)C
InChI
InChI=1S/C40H48O2/c1-28(17-13-19-30(3)21-24-36-25-23-32(5)33(6)34(36)7)15-11-12-16-29(2)18-14-20-31(4)22-26-37-35(8)39(42)38(41)27-40(37,9)10/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
PSERCYDQQNQSDV-QQPMRPJESA-N
Compound name
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

560.3654 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.37268 237.0
[M+Na]+ 583.35462 240.7
[M-H]- 559.35812 240.3
[M+NH4]+ 578.39922 243.9
[M+K]+ 599.32856 229.0
[M+H-H2O]+ 543.36266 229.8
[M+HCOO]- 605.36360 248.2
[M+CH3COO]- 619.37925 259.1
[M+Na-2H]- 581.34007 223.4
[M]+ 560.36485 238.0
[M]- 560.36595 238.0
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