CID 106979

Einecs 267-833-1

Structural Information

Molecular Formula
C46H88O7
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(C(CCCC)C(=O)OCCCCCCCCCCCCCCCCCC)(C(=O)O)O
InChI
InChI=1S/C46H88O7/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-52-43(47)41-46(51,45(49)50)42(38-9-6-3)44(48)53-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h42,51H,4-41H2,1-3H3,(H,49,50)
InChIKey
DOSHYJNSMFWYSD-UHFFFAOYSA-N
Compound name
2-hydroxy-3-octadecoxycarbonyl-2-(2-octadecoxy-2-oxoethyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.653 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.66028 285.2
[M+Na]+ 775.64222 286.7
[M-H]- 751.64572 272.8
[M+NH4]+ 770.68682 289.6
[M+K]+ 791.61616 293.9
[M+H-H2O]+ 735.65026 282.3
[M+HCOO]- 797.65120 280.7
[M+CH3COO]- 811.66685 289.4
[M+Na-2H]- 773.62767 265.0
[M]+ 752.65245 286.0
[M]- 752.65355 286.0
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.