CID 6478176

Chembl263231

Structural Information

Molecular Formula
C39H47N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)N2CCCC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H47N5O6/c1-27(2)24-32(43-39(49)50-26-29-14-7-4-8-15-29)38(48)42-33(25-28-12-5-3-6-13-28)37(47)41-31(19-21-35(40)45)20-22-36(46)44-23-11-17-30-16-9-10-18-34(30)44/h3-10,12-16,18,20,22,27,31-33H,11,17,19,21,23-26H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b22-20+/t31-,32-,33-/m0/s1
InChIKey
MYLFJVGMNXZIAR-AQEUNWSESA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.35266 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.35994 258.8
[M+Na]+ 704.34188 249.7
[M-H]- 680.34538 262.7
[M+NH4]+ 699.38648 253.1
[M+K]+ 720.31582 248.8
[M+H-H2O]+ 664.34992 246.2
[M+HCOO]- 726.35086 268.0
[M+CH3COO]- 740.36651 285.5
[M+Na-2H]- 702.32733 251.6
[M]+ 681.35211 255.1
[M]- 681.35321 255.1
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.