CID 106921

67860-05-3

Structural Information

Molecular Formula
C39H72O6
SMILES
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC2C(O2)CCCCCCCC
InChI
InChI=1S/C39H72O6/c1-4-6-8-10-14-20-26-34-36(44-34)28-22-16-12-18-24-30-38(40)42-32-33(3)43-39(41)31-25-19-13-17-23-29-37-35(45-37)27-21-15-11-9-7-5-2/h33-37H,4-32H2,1-3H3
InChIKey
GQIQPZPZQNIQGQ-UHFFFAOYSA-N
Compound name
2-[8-(3-octyloxiran-2-yl)octanoyloxy]propyl 8-(3-octyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

636.5329 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.54018 261.1
[M+Na]+ 659.52212 260.1
[M+NH4]+ 654.56672 259.9
[M+K]+ 675.49606 261.2
[M-H]- 635.52562 248.4
[M+Na-2H]- 657.50757 259.8
[M]+ 636.53235 257.4
[M]- 636.53345 257.4
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