CID 16061270

3,4-dihydrospheroidenone

Structural Information

Molecular Formula
C41H60O2
SMILES
CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC(=O)C(C)(C)OC)/C)/C)/C)C
InChI
InChI=1S/C41H60O2/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/h12-13,15-16,18-21,23-27,29-30H,14,17,22,28,31-32H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
InChIKey
DJIIRPBYUKDNJH-ZZFFCQPYSA-N
Compound name
(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26,30-undecaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.45935 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.46663 239.1
[M+Na]+ 607.44857 253.7
[M-H]- 583.45207 240.0
[M+NH4]+ 602.49317 254.1
[M+K]+ 623.42251 257.1
[M+H-H2O]+ 567.45661 241.3
[M+HCOO]- 629.45755 238.4
[M+CH3COO]- 643.47320 263.1
[M+Na-2H]- 605.43402 231.9
[M]+ 584.45880 240.0
[M]- 584.45990 240.0
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.