CID 6366459

Butyl 3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-4-en-1-oate

Structural Information

Molecular Formula
C20H34O3
SMILES
CCCCOC(=O)CC(C)(/C(=C/C1C(=CCCC1(C)C)C)/C)O
InChI
InChI=1S/C20H34O3/c1-7-8-12-23-18(21)14-20(6,22)16(3)13-17-15(2)10-9-11-19(17,4)5/h10,13,17,22H,7-9,11-12,14H2,1-6H3/b16-13+
InChIKey
ICPXGSJJLTZHKN-DTQAZKPQSA-N
Compound name
butyl (E)-3-hydroxy-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2508 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 182.0
[M+Na]+ 345.24002 189.9
[M+NH4]+ 340.28462 188.6
[M+K]+ 361.21396 183.0
[M-H]- 321.24352 181.0
[M+Na-2H]- 343.22547 184.5
[M]+ 322.25025 182.7
[M]- 322.25135 182.7
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.