CID 11093141

(1s,2r,3s,4s)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1s,5s,6s)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol

Structural Information

Molecular Formula
C40H60O3
SMILES
C[C@@H]1[C@H](CCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2[C@@H]([C@H]([C@H](CC2(C)C)O)O)C)/C)/C)(C)C)O
InChI
InChI=1S/C40H60O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,32-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t32-,33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
UKZNVYFIFVPGRZ-WCGTUELNSA-N
Compound name
(1S,2R,3S,4S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.4542 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.46148 243.6
[M+Na]+ 611.44342 242.4
[M-H]- 587.44692 242.2
[M+NH4]+ 606.48802 249.8
[M+K]+ 627.41736 232.1
[M+H-H2O]+ 571.45146 239.5
[M+HCOO]- 633.45240 244.6
[M+CH3COO]- 647.46805 259.4
[M+Na-2H]- 609.42887 226.9
[M]+ 588.45365 236.6
[M]- 588.45475 236.6
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.