CID 6475766

Dimethyl-[(e,4r)-1,4,5-trimethylhex-2-enyl][?]ol

Structural Information

Molecular Formula
C28H44O2
SMILES
C[C@@H](/C=C/C(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C)C(C)C
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20?,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
InChIKey
RWSNQTGGDGPKOZ-GJQOWZBLSA-N
Compound name
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-18-oxapentacyclo[13.2.1.01,9.02,6.010,15]octadec-16-en-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.33414 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 209.5
[M+Na]+ 435.32336 212.6
[M-H]- 411.32686 213.3
[M+NH4]+ 430.36796 234.3
[M+K]+ 451.29730 206.4
[M+H-H2O]+ 395.33140 205.3
[M+HCOO]- 457.33234 213.7
[M+CH3COO]- 471.34799 216.0
[M+Na-2H]- 433.30881 203.0
[M]+ 412.33359 206.2
[M]- 412.33469 206.2
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

No patent data available for this compound.