CID 5289391

Speroidenone

Structural Information

Molecular Formula
C41H70O2
SMILES
CC(CC/C=C(\C)/CCCC/C(=C/CC/C(=C/CC/C(=C/CC(=O)C(C)(C)OC)/C)/C)/C)CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C41H70O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h19,23-25,29,31,37H,12-18,20-22,26-28,30,32H2,1-11H3/b34-23+,35-24+,36-25+,38-29+,39-31+
InChIKey
GWQAMGYOEYXWJF-BURFSQMASA-N
Compound name
(5E,9E,13E,19E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.5376 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.54488 246.6
[M+Na]+ 617.52682 258.2
[M-H]- 593.53032 243.4
[M+NH4]+ 612.57142 259.8
[M+K]+ 633.50076 263.9
[M+H-H2O]+ 577.53486 248.6
[M+HCOO]- 639.53580 241.7
[M+CH3COO]- 653.55145 269.9
[M+Na-2H]- 615.51227 237.0
[M]+ 594.53705 248.5
[M]- 594.53815 248.5
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.