CID 162912094

(3e,5e,7e,9e,11e,13e,15e)-1-[(1r,4s)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1r,2r,5r,6s)-5-hydroxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-2-one

Structural Information

Molecular Formula
C40H58O5
SMILES
C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]1(C(=C)C[C@H](CC1(C)C)O)O)\C)/CC[C@H]2[C@@]3([C@@H](O3)[C@@H](CC2(C)C)O)C
InChI
InChI=1S/C40H58O5/c1-27(17-13-18-29(3)21-22-35-37(6,7)25-34(43)36-39(35,10)45-36)15-11-12-16-28(2)19-14-20-30(4)33(42)26-40(44)31(5)23-32(41)24-38(40,8)9/h11-20,32,34-36,41,43-44H,5,21-26H2,1-4,6-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+/t32-,34-,35-,36+,39-,40+/m1/s1
InChIKey
TZIQGXRIFCNVHM-OWAUYRPESA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,2R,5R,6S)-5-hydroxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.4284 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43568 236.2
[M+Na]+ 641.41762 237.8
[M-H]- 617.42112 237.0
[M+NH4]+ 636.46222 240.0
[M+K]+ 657.39156 232.7
[M+H-H2O]+ 601.42566 235.9
[M+HCOO]- 663.42660 234.4
[M+CH3COO]- 677.44225 263.2
[M+Na-2H]- 639.40307 226.8
[M]+ 618.42785 238.2
[M]- 618.42895 238.2
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.