CID 89999374

1-propanol, 3-[[3-[[[3-(acetyloxy)-2,2-dimethylpropylidene]amino]methyl]-3,5,5-trimethylcyclohexyl]imino]-2,2-dimethyl-, 1-acetate

Structural Information

Molecular Formula
C24H42N2O4
SMILES
CC(=O)OCC(C)(C)C=NCC1(CC(CC(C1)(C)C)N=CC(C)(C)COC(=O)C)C
InChI
InChI=1S/C24H42N2O4/c1-18(27)29-16-22(5,6)13-25-15-24(9)11-20(10-21(3,4)12-24)26-14-23(7,8)17-30-19(2)28/h13-14,20H,10-12,15-17H2,1-9H3
InChIKey
PSBABWQQKLULPE-UHFFFAOYSA-N
Compound name
[3-[[5-[(3-acetyloxy-2,2-dimethylpropylidene)amino]-1,3,3-trimethylcyclohexyl]methylimino]-2,2-dimethylpropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

422.31445 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.32173 200.1
[M+Na]+ 445.30367 202.4
[M-H]- 421.30717 204.4
[M+NH4]+ 440.34827 215.3
[M+K]+ 461.27761 202.5
[M+H-H2O]+ 405.31171 195.4
[M+HCOO]- 467.31265 216.9
[M+CH3COO]- 481.32830 238.3
[M+Na-2H]- 443.28912 202.0
[M]+ 422.31390 205.7
[M]- 422.31500 205.7
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