CID 9890108

Vd 2728

Structural Information

Molecular Formula
C30H44O3
SMILES
CCC(CC)(/C=C/C=C/[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C30H44O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-15,18,21,25,27-28,31-33H,4,6-7,10,12,16-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,27+,28+,29-/m1/s1
InChIKey
AHKACQBAPDEQTN-WHZAAVMFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.32904 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.33632 218.7
[M+Na]+ 475.31826 219.4
[M-H]- 451.32176 219.3
[M+NH4]+ 470.36286 230.5
[M+K]+ 491.29220 210.3
[M+H-H2O]+ 435.32630 213.6
[M+HCOO]- 497.32724 223.6
[M+CH3COO]- 511.34289 229.1
[M+Na-2H]- 473.30371 210.3
[M]+ 452.32849 210.5
[M]- 452.32959 210.5
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.