CID 6478920

[(e,1r,4r)-4-ethyl-1,5-dimethyl-hex-2-enyl]-dimethyl-[?]ol

Structural Information

Molecular Formula
C29H46O3
SMILES
CC[C@@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C24C=CC5([C@@]3(CC[C@@H](C5)O)C)OO4)C)C(C)C
InChI
InChI=1S/C29H46O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h8-9,16-17,19-25,30H,7,10-15,18H2,1-6H3/b9-8+/t20-,21+,22+,23-,24?,25?,26-,27-,28?,29?/m1/s1
InChIKey
JCLCRSATHUBFEO-DQZXZWQZSA-N
Compound name
(5R,6R,10R,13S)-5-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.3447 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 208.4
[M+Na]+ 465.33392 208.1
[M-H]- 441.33742 207.5
[M+NH4]+ 460.37852 228.2
[M+K]+ 481.30786 204.2
[M+H-H2O]+ 425.34196 198.9
[M+HCOO]- 487.34290 202.9
[M+CH3COO]- 501.35855 212.0
[M+Na-2H]- 463.31937 207.6
[M]+ 442.34415 206.2
[M]- 442.34525 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.