CID 21776106

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

Structural Information

Molecular Formula
C40H50O2
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=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C)C
InChI
InChI=1S/C40H50O2/c1-28(17-13-19-30(3)21-25-36-33(6)24-23-32(5)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/h11-26,38,41H,27H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1
InChIKey
MHBBGHNYQMTJIG-QEGCERLCSA-N
Compound name
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3811 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.38838 237.6
[M+Na]+ 585.37032 240.4
[M-H]- 561.37382 240.5
[M+NH4]+ 580.41492 244.3
[M+K]+ 601.34426 228.8
[M+H-H2O]+ 545.37836 230.6
[M+HCOO]- 607.37930 247.4
[M+CH3COO]- 621.39495 259.5
[M+Na-2H]- 583.35577 223.2
[M]+ 562.38055 237.2
[M]- 562.38165 237.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.