CID 73088235

Asitrocinone

Structural Information

Molecular Formula
C35H64O7
SMILES
CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O
InChI
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChIKey
FUIXSBBJEDTCNV-UHFFFAOYSA-N
Compound name
5-[8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.4652 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.47248 256.8
[M+Na]+ 619.45442 255.9
[M+NH4]+ 614.49902 245.5
[M+K]+ 635.42836 246.7
[M-H]- 595.45792 237.7
[M+Na-2H]- 617.43987 248.1
[M]+ 596.46465 255.4
[M]- 596.46575 255.4
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.