CID 31350

Tripelargonin

Structural Information

Molecular Formula
C30H56O6
SMILES
CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC
InChI
InChI=1S/C30H56O6/c1-4-7-10-13-16-19-22-28(31)34-25-27(36-30(33)24-21-18-15-12-9-6-3)26-35-29(32)23-20-17-14-11-8-5-2/h27H,4-26H2,1-3H3
InChIKey
YRIMSXJXBHUHJT-UHFFFAOYSA-N
Compound name
2,3-di(nonanoyloxy)propyl nonanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

526
Patents

512.4077 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.41498 241.4
[M+Na]+ 535.39692 242.2
[M+NH4]+ 530.44152 244.3
[M+K]+ 551.37086 241.4
[M-H]- 511.40042 230.7
[M+Na-2H]- 533.38237 242.7
[M]+ 512.40715 238.8
[M]- 512.40825 238.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe