CID 3085367

Heovqhqgcauone-uhfffaoysa-n

Structural Information

Molecular Formula
C37H68O8
SMILES
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCCC)COC(=O)CC(C)C
InChI
InChI=1S/C37H68O8/c1-6-9-12-15-16-17-18-20-23-26-35(40)44-30-37(31-45-36(41)27-32(4)5,28-42-33(38)24-21-14-11-8-3)29-43-34(39)25-22-19-13-10-7-2/h32H,6-31H2,1-5H3
InChIKey
HEOVQHQGCAUONE-UHFFFAOYSA-N
Compound name
[2-(heptanoyloxymethyl)-2-(3-methylbutanoyloxymethyl)-3-octanoyloxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.4914 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.498676 260.6
[M+Na]+ 663.480618 266.3
[M-H]- 639.484124 255.6
[M+NH4]+ 658.525223 272.5
[M+K]+ 679.454558 269.6
[M+H-H2O]+ 623.488660 261.8
[M+HCOO]- 685.489601 261.5
[M+CH3COO]- 699.505251 270.4
[M+Na-2H]- 661.466066 246.1
[M]+ 640.49085142 264.0
[M]- 640.49194858 264.0
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.