CID 85355815

Reticulatamol

Structural Information

Molecular Formula
C35H66O3
SMILES
CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC1=CC(OC1=O)C)O
InChI
InChI=1S/C35H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32,34,36H,3-30H2,1-2H3
InChIKey
IWBHCLOBTQKEFG-UHFFFAOYSA-N
Compound name
4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.5012 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.50848 253.7
[M+Na]+ 557.49042 250.1
[M-H]- 533.49392 251.5
[M+NH4]+ 552.53502 245.0
[M+K]+ 573.46436 243.5
[M+H-H2O]+ 517.49846 244.2
[M+HCOO]- 579.49940 260.4
[M+CH3COO]- 593.51505 254.0
[M+Na-2H]- 555.47587 242.8
[M]+ 534.50065 264.6
[M]- 534.50175 264.6
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.