CID 6475767

[dimethyl-[(e,4r)-1,4,5-trimethylhex-2-enyl][?]yl] acetate

Structural Information

Molecular Formula
C30H46O3
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)OC(=O)C)C)O4)C)C(C)C
InChI
InChI=1S/C30H46O3/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)33-29/h8-9,16-17,19-21,23-26H,10-15,18H2,1-7H3/b9-8+/t20-,21?,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
OVDBQRUUHHKTCI-JQPNHUOMSA-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-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.3447 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 219.2
[M+Na]+ 477.33392 221.5
[M-H]- 453.33742 223.8
[M+NH4]+ 472.37852 242.7
[M+K]+ 493.30786 216.5
[M+H-H2O]+ 437.34196 215.2
[M+HCOO]- 499.34290 223.4
[M+CH3COO]- 513.35855 236.3
[M+Na-2H]- 475.31937 211.6
[M]+ 454.34415 218.3
[M]- 454.34525 218.3
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.