CID 15559173

Schembl982343

Structural Information

Molecular Formula
C40H54O2
SMILES
CC\1=C[C@H](CC(/C1=C/C=C(/C=C/C=C(/C=C/C=C/C(=C/C=C/C(=C/C=C\2/C(C[C@@H](C=C2C)O)(C)C)/C)/C)\C)\C)(C)C)O
InChI
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23+,38-24+/t35-,36-/m1/s1
InChIKey
DHHWDJUUTBWANN-DAFIWVHRSA-N
Compound name
(1S,4Z)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-3,7,12,16-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

187
Patents

566.41235 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.41963 238.0
[M+Na]+ 589.40157 238.7
[M-H]- 565.40507 238.6
[M+NH4]+ 584.44617 245.7
[M+K]+ 605.37551 227.2
[M+H-H2O]+ 549.40961 232.7
[M+HCOO]- 611.41055 243.4
[M+CH3COO]- 625.42620 255.8
[M+Na-2H]- 587.38702 223.6
[M]+ 566.41180 232.9
[M]- 566.41290 232.9
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

patents stripe