CID 50888

Benzoic acid, p-amino-, 2-(1-isobutyl-3-methylbutylamino)butyl ester, hydrochloride

Structural Information

Molecular Formula
C20H34N2O2
SMILES
CCC(COC(=O)C1=CC=C(C=C1)N)NC(CC(C)C)CC(C)C
InChI
InChI=1S/C20H34N2O2/c1-6-18(22-19(11-14(2)3)12-15(4)5)13-24-20(23)16-7-9-17(21)10-8-16/h7-10,14-15,18-19,22H,6,11-13,21H2,1-5H3
InChIKey
MQFAYMWEAATWGL-UHFFFAOYSA-N
Compound name
2-(2,6-dimethylheptan-4-ylamino)butyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.26202 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.269296 190.0
[M+Na]+ 357.251238 190.8
[M-H]- 333.254744 191.6
[M+NH4]+ 352.295843 202.6
[M+K]+ 373.225178 189.1
[M+H-H2O]+ 317.259280 181.9
[M+HCOO]- 379.260221 207.9
[M+CH3COO]- 393.275871 221.8
[M+Na-2H]- 355.236686 184.8
[M]+ 334.26147142 190.6
[M]- 334.26256858 190.6
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

No patent data available for this compound.