CID 73826182

Corepoxylone

Structural Information

Molecular Formula
C35H60O5
SMILES
CCCCCCCCCCCCC1C(O1)CCC2C(O2)CCCCC(=O)CCCCCCCC3=CC(OC3=O)C
InChI
InChI=1S/C35H60O5/c1-3-4-5-6-7-8-9-10-14-17-23-31-33(39-31)25-26-34-32(40-34)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)38-35(29)37/h27-28,31-34H,3-26H2,1-2H3
InChIKey
HNFUHWXJCCMXEW-UHFFFAOYSA-N
Compound name
4-[12-[3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl]-8-oxododecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

560.4441 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.45138 234.6
[M+Na]+ 583.43332 235.4
[M-H]- 559.43682 242.7
[M+NH4]+ 578.47792 229.0
[M+K]+ 599.40726 232.2
[M+H-H2O]+ 543.44136 226.6
[M+HCOO]- 605.44230 245.0
[M+CH3COO]- 619.45795 258.5
[M+Na-2H]- 581.41877 226.8
[M]+ 560.44355 250.7
[M]- 560.44465 250.7
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

patents stripe