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]+ 335.26930 190.0
[M+Na]+ 357.25124 190.8
[M-H]- 333.25474 191.6
[M+NH4]+ 352.29584 202.6
[M+K]+ 373.22518 189.1
[M+H-H2O]+ 317.25928 181.9
[M+HCOO]- 379.26022 207.9
[M+CH3COO]- 393.27587 221.8
[M+Na-2H]- 355.23669 184.8
[M]+ 334.26147 190.6
[M]- 334.26257 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.