CID 98024

Bis(3,3,5-trimethylcyclohexyl) phthalate

Structural Information

Molecular Formula
C26H38O4
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2C(=O)OC3CC(CC(C3)(C)C)C
InChI
InChI=1S/C26H38O4/c1-17-11-19(15-25(3,4)13-17)29-23(27)21-9-7-8-10-22(21)24(28)30-20-12-18(2)14-26(5,6)16-20/h7-10,17-20H,11-16H2,1-6H3
InChIKey
ATHBXDPWCKSOLE-UHFFFAOYSA-N
Compound name
bis(3,3,5-trimethylcyclohexyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

67
Patents

414.277 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28428 201.3
[M+Na]+ 437.26622 204.3
[M-H]- 413.26972 209.4
[M+NH4]+ 432.31082 215.5
[M+K]+ 453.24016 201.9
[M+H-H2O]+ 397.27426 193.3
[M+HCOO]- 459.27520 213.4
[M+CH3COO]- 473.29085 228.1
[M+Na-2H]- 435.25167 196.7
[M]+ 414.27645 199.1
[M]- 414.27755 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe