CID 75052022

142474-61-1

Structural Information

Molecular Formula
C35H64O7
SMILES
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(CCCCC2CC(C(=O)O2)CC(=O)C)O)O)O
InChI
InChI=1S/C35H64O7/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/h28-34,37-39H,3-26H2,1-2H3
InChIKey
FGLYVGRJXTUDRE-UHFFFAOYSA-N
Compound name
5-[5,11-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

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.47248 263.0
[M+Na]+ 619.45442 256.2
[M-H]- 595.45792 262.2
[M+NH4]+ 614.49902 251.6
[M+K]+ 635.42836 253.3
[M+H-H2O]+ 579.46246 255.8
[M+HCOO]- 641.46340 260.9
[M+CH3COO]- 655.47905 257.6
[M+Na-2H]- 617.43987 246.9
[M]+ 596.46465 268.1
[M]- 596.46575 268.1
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.