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]+ 723.43141 259.9
[M+Na]+ 745.41335 263.3
[M-H]- 721.41685 265.0
[M+NH4]+ 740.45795 272.6
[M+K]+ 761.38729 268.9
[M+H-H2O]+ 705.42139 260.3
[M+HCOO]- 767.42233 233.4
[M+CH3COO]- 781.43798 274.6
[M+Na-2H]- 743.39880 246.0
[M]+ 722.42358 258.5
[M]- 722.42468 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.