CID 10282874

Neopentyl glycol disostearate

Structural Information

Molecular Formula
C41H80O4
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C41H80O4/c1-37(2)31-27-23-19-15-11-7-9-13-17-21-25-29-33-39(42)44-35-41(5,6)36-45-40(43)34-30-26-22-18-14-10-8-12-16-20-24-28-32-38(3)4/h37-38H,7-36H2,1-6H3
InChIKey
AWNFRSYMBMFGLK-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

712
Patents

636.60565 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.61293 270.0
[M+Na]+ 659.59487 270.5
[M+NH4]+ 654.63947 272.6
[M+K]+ 675.56881 270.0
[M-H]- 635.59837 254.9
[M+Na-2H]- 657.58032 268.1
[M]+ 636.60510 266.4
[M]- 636.60620 266.4
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