CID 91720424

Schembl28373886

Structural Information

Molecular Formula
C24H38O4
SMILES
CC(C)CCCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CCCC(C)C
InChI
InChI=1S/C24H38O4/c1-17(2)11-9-13-19(5)27-23(25)21-15-7-8-16-22(21)24(26)28-20(6)14-10-12-18(3)4/h7-8,15-20H,9-14H2,1-6H3
InChIKey
ASUMBDPCWUXZFX-UHFFFAOYSA-N
Compound name
bis(6-methylheptan-2-yl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

390.277 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.284276 202.3
[M+Na]+ 413.266218 203.4
[M-H]- 389.269724 203.9
[M+NH4]+ 408.310823 213.5
[M+K]+ 429.240158 202.0
[M+H-H2O]+ 373.274260 194.5
[M+HCOO]- 435.275201 217.2
[M+CH3COO]- 449.290851 227.3
[M+Na-2H]- 411.251666 194.7
[M]+ 390.27645142 208.6
[M]- 390.27754858 208.6
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