CID 3020186

Schembl316163

Structural Information

Molecular Formula
C37H62O6
SMILES
CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCCCC
InChI
InChI=1S/C37H62O6/c1-4-7-10-13-16-18-21-24-29-42-36(39)33-27-26-32(35(38)41-28-23-20-15-12-9-6-3)31-34(33)37(40)43-30-25-22-19-17-14-11-8-5-2/h26-27,31H,4-25,28-30H2,1-3H3
InChIKey
XANWHXYTNWDVPG-UHFFFAOYSA-N
Compound name
1-O,2-O-didecyl 4-O-octyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

602.45465 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.46193 244.3
[M+Na]+ 625.44387 252.2
[M-H]- 601.44737 234.0
[M+NH4]+ 620.48847 250.6
[M+K]+ 641.41781 250.3
[M+H-H2O]+ 585.45191 247.5
[M+HCOO]- 647.45285 254.7
[M+CH3COO]- 661.46850 265.3
[M+Na-2H]- 623.42932 230.8
[M]+ 602.45410 245.4
[M]- 602.45520 245.4
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

patents stripe