CID 11192810

Dtxsid701367133

Structural Information

Molecular Formula
C37H72O6
SMILES
CC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C37H72O6/c1-37(32-38,33-39)34-43-36(42)31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(40)41/h38-39H,2-34H2,1H3,(H,40,41)
InChIKey
BHYUDDLTMRUZAI-UHFFFAOYSA-N
Compound name
32-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-32-oxodotriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.5329 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.540176 255.2
[M+Na]+ 635.522118 256.1
[M-H]- 611.525624 241.3
[M+NH4]+ 630.566723 253.0
[M+K]+ 651.496058 259.1
[M+H-H2O]+ 595.530160 250.6
[M+HCOO]- 657.531101 256.3
[M+CH3COO]- 671.546751 261.3
[M+Na-2H]- 633.507566 236.4
[M]+ 612.53235142 253.7
[M]- 612.53344858 253.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.