CID 71587602

Dibutylhexyl ipdi

Structural Information

Molecular Formula
C32H62N2O4
SMILES
CCCCC(CCCC)COC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCC(CCCC)CCCC)C
InChI
InChI=1S/C32H62N2O4/c1-8-12-16-26(17-13-9-2)22-37-29(35)33-25-32(7)21-28(20-31(5,6)24-32)34-30(36)38-23-27(18-14-10-3)19-15-11-4/h26-28H,8-25H2,1-7H3,(H,33,35)(H,34,36)
InChIKey
ZLGPLJMQGGRWTL-UHFFFAOYSA-N
Compound name
2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

538.47095 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.47823 242.0
[M+Na]+ 561.46017 238.2
[M-H]- 537.46367 241.2
[M+NH4]+ 556.50477 255.9
[M+K]+ 577.43411 236.1
[M+H-H2O]+ 521.46821 235.2
[M+HCOO]- 583.46915 254.8
[M+CH3COO]- 597.48480 258.9
[M+Na-2H]- 559.44562 233.7
[M]+ 538.47040 247.6
[M]- 538.47150 247.6
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