CID 162995775

(1s,3r,6e)-6-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-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]-1,5,5-trimethylcyclohexane-1,3-diol

Structural Information

Molecular Formula
C40H56O3
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\C=C/2\[C@@](C[C@@H](CC2(C)C)O)(C)O)\C)\C)(C)C)O
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-25,34-35,41-43H,26-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,36-23-,37-24+/t34-,35-,40+/m1/s1
InChIKey
GVOORTVDJMSUHI-AWOSIHMVSA-N
Compound name
(1S,3R,6E)-6-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-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]-1,5,5-trimethylcyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.423 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 238.3
[M+Na]+ 607.41222 238.6
[M-H]- 583.41572 237.3
[M+NH4]+ 602.45682 246.5
[M+K]+ 623.38616 228.0
[M+H-H2O]+ 567.42026 234.9
[M+HCOO]- 629.42120 241.1
[M+CH3COO]- 643.43685 255.7
[M+Na-2H]- 605.39767 224.9
[M]+ 584.42245 232.2
[M]- 584.42355 232.2
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.