CID 218359

40513-14-2

Structural Information

Molecular Formula
C19H27N3O4
SMILES
CC(C)NC(=O)CN1CCN(CC1)C(CC(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H27N3O4/c1-14(2)20-18(24)13-21-8-10-22(11-9-21)16(19(25)26)12-17(23)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,24)(H,25,26)
InChIKey
LTELGWDDZXACMD-UHFFFAOYSA-N
Compound name
4-oxo-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.20016 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.20744 186.5
[M+Na]+ 384.18938 186.6
[M-H]- 360.19288 187.3
[M+NH4]+ 379.23398 194.0
[M+K]+ 400.16332 184.4
[M+H-H2O]+ 344.19742 176.9
[M+HCOO]- 406.19836 198.2
[M+CH3COO]- 420.21401 216.9
[M+Na-2H]- 382.17483 183.1
[M]+ 361.19961 182.5
[M]- 361.20071 182.5
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.