CID 130901

Squamone

Structural Information

Molecular Formula
C35H62O7
SMILES
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O
InChI
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3
InChIKey
PAFMHAFYJMTISR-UHFFFAOYSA-N
Compound name
5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

594.4495 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.45678 255.3
[M+Na]+ 617.43872 255.0
[M+NH4]+ 612.48332 245.3
[M+K]+ 633.41266 246.2
[M-H]- 593.44222 237.2
[M+Na-2H]- 615.42417 247.1
[M]+ 594.44895 254.0
[M]- 594.45005 254.0
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.