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
4
Annotation Hits

5
References

391
Patents

512.4077 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.414976 236.8
[M+Na]+ 535.396918 243.9
[M-H]- 511.400424 228.3
[M+NH4]+ 530.441523 243.9
[M+K]+ 551.370858 243.0
[M+H-H2O]+ 495.404960 239.6
[M+HCOO]- 557.405901 241.1
[M+CH3COO]- 571.421551 247.9
[M+Na-2H]- 533.382366 224.5
[M]+ 512.40715142 238.0
[M]- 512.40824858 238.0
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