CID 44145311

1,2,3-propanetriyl tris(2-ethylhexyl) trimaleate

Structural Information

Molecular Formula
C39H62O12
SMILES
CCC(C/C(=C\C(=O)O)/C(=O)O)CCCCCC(CCCCC(C/C(=C\C(=O)O)/C(=O)O)CC)CCCCCC(C/C(=C\C(=O)O)/C(=O)O)CC
InChI
InChI=1S/C39H62O12/c1-4-27(21-31(37(46)47)24-34(40)41)15-9-7-11-18-30(20-14-13-17-29(6-3)23-33(39(50)51)26-36(44)45)19-12-8-10-16-28(5-2)22-32(38(48)49)25-35(42)43/h24-30H,4-23H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b31-24+,32-25+,33-26+
InChIKey
WIWYZLRRXAPANW-FAAZUINSSA-N
Compound name
(1E,18E)-10-[(E)-7,8-dicarboxy-5-ethyloct-7-enyl]-4,16-diethylnonadeca-1,18-diene-1,2,18,19-tetracarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.42413 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.431406 259.9
[M+Na]+ 745.413348 263.3
[M-H]- 721.416854 265.0
[M+NH4]+ 740.457953 272.6
[M+K]+ 761.387288 268.9
[M+H-H2O]+ 705.421390 260.3
[M+HCOO]- 767.422331 233.4
[M+CH3COO]- 781.437981 274.6
[M+Na-2H]- 743.398796 246.0
[M]+ 722.42358142 258.5
[M]- 722.42467858 258.5
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.