CID 106921

Propylene glycol bis(9,10-epoxystearate)

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 276.2
[M+Na]+ 659.52212 286.2
[M-H]- 635.52562 266.1
[M+NH4]+ 654.56672 283.0
[M+K]+ 675.49606 285.6
[M+H-H2O]+ 619.53016 282.7
[M+HCOO]- 681.53110 290.4
[M+CH3COO]- 695.54675 270.1
[M+Na-2H]- 657.50757 265.5
[M]+ 636.53235 290.0
[M]- 636.53345 290.0
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

patents stripe