CID 128631

Aggreceride b

Structural Information

Molecular Formula
C19H38O4
SMILES
CC(C)CCCCCCCCCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C19H38O4/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-19(22)23-16-18(21)15-20/h17-18,20-21H,3-16H2,1-2H3
InChIKey
UJXZLNLZBUWQKD-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

42
Patents

330.277 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.284276 191.1
[M+Na]+ 353.266218 191.5
[M-H]- 329.269724 186.2
[M+NH4]+ 348.310823 203.5
[M+K]+ 369.240158 189.0
[M+H-H2O]+ 313.274260 184.3
[M+HCOO]- 375.275201 205.7
[M+CH3COO]- 389.290851 209.7
[M+Na-2H]- 351.251666 186.4
[M]+ 330.27645142 196.5
[M]- 330.27754858 196.5
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

patents stripe