CID 54482767

Diethylhexyl ipdi

Structural Information

Molecular Formula
C28H54N2O4
SMILES
CCCCC(CC)COC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCC(CC)CCCC)C
InChI
InChI=1S/C28H54N2O4/c1-8-12-14-22(10-3)18-33-25(31)29-21-28(7)17-24(16-27(5,6)20-28)30-26(32)34-19-23(11-4)15-13-9-2/h22-24H,8-21H2,1-7H3,(H,29,31)(H,30,32)
InChIKey
XQEIGFORGRLJGC-UHFFFAOYSA-N
Compound name
2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

482.40836 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.41564 225.6
[M+Na]+ 505.39758 223.5
[M-H]- 481.40108 225.6
[M+NH4]+ 500.44218 236.7
[M+K]+ 521.37152 222.2
[M+H-H2O]+ 465.40562 219.4
[M+HCOO]- 527.40656 238.6
[M+CH3COO]- 541.42221 247.6
[M+Na-2H]- 503.38303 219.1
[M]+ 482.40781 229.7
[M]- 482.40891 229.7
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