CID 101522296

3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C41H56O2
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C
InChI
InChI=1S/C41H56O2/c1-32(20-14-22-34(3)23-15-24-35(4)26-17-30-41(9,10)43-11)18-12-13-19-33(2)21-16-25-36(5)27-28-38-37(6)39(42)29-31-40(38,7)8/h12-28H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+
InChIKey
GWFSOJYZTHARJN-CXDNDDJYSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.42804 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.43532 236.0
[M+Na]+ 603.41726 250.8
[M-H]- 579.42076 235.9
[M+NH4]+ 598.46186 247.7
[M+K]+ 619.39120 250.8
[M+H-H2O]+ 563.42530 237.6
[M+HCOO]- 625.42624 248.2
[M+CH3COO]- 639.44189 261.3
[M+Na-2H]- 601.40271 228.1
[M]+ 580.42749 236.5
[M]- 580.42859 236.5
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.