CID 44241818

Trisebacin

Structural Information

Molecular Formula
C33H56O12
SMILES
C(CCCCC(=O)OCC(COC(=O)CCCCCCCCC(=O)O)OC(=O)CCCCCCCCC(=O)O)CCCC(=O)O
InChI
InChI=1S/C33H56O12/c34-28(35)19-13-7-1-4-10-16-22-31(40)43-25-27(45-33(42)24-18-12-6-3-9-15-21-30(38)39)26-44-32(41)23-17-11-5-2-8-14-20-29(36)37/h27H,1-26H2,(H,34,35)(H,36,37)(H,38,39)
InChIKey
MSDXYPKZBBLFGB-UHFFFAOYSA-N
Compound name
10-[2,3-bis(9-carboxynonanoyloxy)propoxy]-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

644.3772 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.38448 258.0
[M+Na]+ 667.36642 261.2
[M-H]- 643.36992 257.0
[M+NH4]+ 662.41102 267.9
[M+K]+ 683.34036 261.6
[M+H-H2O]+ 627.37446 259.2
[M+HCOO]- 689.37540 250.6
[M+CH3COO]- 703.39105 261.0
[M+Na-2H]- 665.35187 242.6
[M]+ 644.37665 257.7
[M]- 644.37775 257.7
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

No patent data available for this compound.