CID 86573875

(2s)-2-amino-4-methyl-n-[(1s)-1-methyl-2-oxo-2-[3-(4-quinolylamino)propylamino]ethyl]pentanamide

Structural Information

Molecular Formula
C21H31N5O2
SMILES
C[C@@H](C(=O)NCCCNC1=CC=NC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C21H31N5O2/c1-14(2)13-17(22)21(28)26-15(3)20(27)25-11-6-10-23-19-9-12-24-18-8-5-4-7-16(18)19/h4-5,7-9,12,14-15,17H,6,10-11,13,22H2,1-3H3,(H,23,24)(H,25,27)(H,26,28)/t15-,17-/m0/s1
InChIKey
YKOSPTGAXUZAHU-RDJZCZTQSA-N
Compound name
(2S)-2-amino-4-methyl-N-[(2S)-1-oxo-1-[3-(quinolin-4-ylamino)propylamino]propan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.24777 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.25505 195.9
[M+Na]+ 408.23699 195.9
[M-H]- 384.24049 197.0
[M+NH4]+ 403.28159 205.0
[M+K]+ 424.21093 193.4
[M+H-H2O]+ 368.24503 186.3
[M+HCOO]- 430.24597 214.2
[M+CH3COO]- 444.26162 234.2
[M+Na-2H]- 406.22244 195.5
[M]+ 385.24722 194.0
[M]- 385.24832 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.