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
4
Annotation Hits

0
References

1305
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 223.6
[M+Na]+ 535.39692 231.7
[M-H]- 511.40042 227.8
[M+NH4]+ 530.44152 240.0
[M+K]+ 551.37086 236.4
[M+H-H2O]+ 495.40496 223.2
[M+HCOO]- 557.40590 224.2
[M+CH3COO]- 571.42155 249.5
[M+Na-2H]- 533.38237 215.5
[M]+ 512.40715 230.4
[M]- 512.40825 230.4
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