CID 49768379

[(1s,2z)-1,5-dimethylhexa-2,4-dienyl]-dimethyl-[?]diol

Structural Information

Molecular Formula
C24H36O3
SMILES
C[C@@H](/C=C\C=C(C)C)[C@H]1CC[C@]2([C@H]1C=C3COC4([C@@H]3[C@H](C2)[C@](C4)(C)O)O)C
InChI
InChI=1S/C24H36O3/c1-15(2)7-6-8-16(3)18-9-10-22(4)12-20-21-17(11-19(18)22)13-27-24(21,26)14-23(20,5)25/h6-8,11,16,18-21,25-26H,9-10,12-14H2,1-5H3/b8-6-/t16-,18+,19-,20-,21-,22+,23+,24?/m0/s1
InChIKey
ZTCKYBROGUOKNR-IMBDXQOQSA-N
Compound name
(1S,3R,6R,7R,14R,15R)-3,14-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-11-oxatetracyclo[7.5.1.03,7.012,15]pentadec-8-ene-12,14-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.26645 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.27373 197.2
[M+Na]+ 395.25567 201.8
[M-H]- 371.25917 201.3
[M+NH4]+ 390.30027 219.7
[M+K]+ 411.22961 195.8
[M+H-H2O]+ 355.26371 195.2
[M+HCOO]- 417.26465 205.5
[M+CH3COO]- 431.28030 204.9
[M+Na-2H]- 393.24112 192.8
[M]+ 372.26590 193.3
[M]- 372.26700 193.3
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.