CID 87443981

Schembl2840585

Structural Information

Molecular Formula
C45H64O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCC(C2(C)C)C/C=C(\C)/CO)C)/C)/C
InChI
InChI=1S/C45H64O/c1-34(19-14-21-36(3)25-30-42-39(6)23-16-32-44(42,8)9)17-12-13-18-35(2)20-15-22-37(4)26-31-43-40(7)27-29-41(45(43,10)11)28-24-38(5)33-46/h12-15,17-22,24-26,30-31,41,46H,16,23,27-29,32-33H2,1-11H3/b13-12+,19-14+,20-15+,30-25+,31-26+,34-17+,35-18+,36-21+,37-22+,38-24+
InChIKey
SDTZNQHDTVPGJI-JDIZYMGJSA-N
Compound name
(E)-2-methyl-4-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

620.4957 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.50298 254.2
[M+Na]+ 643.48492 252.2
[M-H]- 619.48842 254.7
[M+NH4]+ 638.52952 260.0
[M+K]+ 659.45886 240.1
[M+H-H2O]+ 603.49296 247.9
[M+HCOO]- 665.49390 258.3
[M+CH3COO]- 679.50955 269.5
[M+Na-2H]- 641.47037 237.2
[M]+ 620.49515 250.1
[M]- 620.49625 250.1
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.