CID 92447

Triisononanoin

Structural Information

Molecular Formula
C30H56O6
SMILES
CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)OC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C30H56O6/c1-21(16-28(4,5)6)13-25(31)34-19-24(36-27(33)15-23(3)18-30(10,11)12)20-35-26(32)14-22(2)17-29(7,8)9/h21-24H,13-20H2,1-12H3
InChIKey
QNESDXMHQYMNGD-UHFFFAOYSA-N
Compound name
2,3-bis(3,5,5-trimethylhexanoyloxy)propyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1272
Patents

512.4077 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.41498 235.8
[M+Na]+ 535.39692 226.1
[M+NH4]+ 530.44152 232.5
[M+K]+ 551.37086 222.7
[M-H]- 511.40042 220.1
[M+Na-2H]- 533.38237 228.8
[M]+ 512.40715 223.9
[M]- 512.40825 223.9
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