CID 121596031

Fj1h6m2jg9

Structural Information

Molecular Formula
C33H62O6
SMILES
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC
InChI
InChI=1S/C33H62O6/c1-4-7-10-13-15-16-18-21-24-27-33(36)39-30(28-37-31(34)25-22-19-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
InChIKey
MQILKRLZMJKIJE-UHFFFAOYSA-N
Compound name
(1-decanoyloxy-3-octanoyloxypropan-2-yl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

589
Patents

554.45465 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.46193 247.4
[M+Na]+ 577.44387 254.0
[M-H]- 553.44737 237.8
[M+NH4]+ 572.48847 254.4
[M+K]+ 593.41781 254.3
[M+H-H2O]+ 537.45191 249.9
[M+HCOO]- 599.45285 250.6
[M+CH3COO]- 613.46850 256.3
[M+Na-2H]- 575.42932 233.8
[M]+ 554.45410 248.5
[M]- 554.45520 248.5
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

patents stripe