CID 6450975

Isodehydroluffariellolide

Structural Information

Molecular Formula
C25H36O3
SMILES
CC1=C(C(CCC1=O)(C)C)CC/C(=C/CC/C(=C/CCC2=CCOC2=O)/C)/C
InChI
InChI=1S/C25H36O3/c1-18(10-7-11-21-15-17-28-24(21)27)8-6-9-19(2)12-13-22-20(3)23(26)14-16-25(22,4)5/h9-10,15H,6-8,11-14,16-17H2,1-5H3/b18-10+,19-9+
InChIKey
PRRMUPFGQLWFJH-IWJUANJQSA-N
Compound name
4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.26645 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.27373 197.5
[M+Na]+ 407.25567 201.6
[M-H]- 383.25917 203.5
[M+NH4]+ 402.30027 212.0
[M+K]+ 423.22961 197.4
[M+H-H2O]+ 367.26371 191.4
[M+HCOO]- 429.26465 213.1
[M+CH3COO]- 443.28030 223.5
[M+Na-2H]- 405.24112 191.9
[M]+ 384.26590 199.6
[M]- 384.26700 199.6
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.