CID 9547481

103656-40-2

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1
InChIKey
WKTIGYIYJKESCJ-JJWMBMNSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

90
Patents

430.3447 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 213.6
[M+Na]+ 453.33392 213.5
[M-H]- 429.33742 214.0
[M+NH4]+ 448.37852 226.3
[M+K]+ 469.30786 206.1
[M+H-H2O]+ 413.34196 208.8
[M+HCOO]- 475.34290 217.3
[M+CH3COO]- 489.35855 226.3
[M+Na-2H]- 451.31937 205.2
[M]+ 430.34415 204.8
[M]- 430.34525 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe