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
3
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 266.6
[M+Na]+ 659.59487 272.2
[M-H]- 635.59837 254.5
[M+NH4]+ 654.63947 273.2
[M+K]+ 675.56881 277.8
[M+H-H2O]+ 619.60291 266.2
[M+HCOO]- 681.60385 266.8
[M+CH3COO]- 695.61950 276.7
[M+Na-2H]- 657.58032 250.6
[M]+ 636.60510 269.1
[M]- 636.60620 269.1
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