CID 6478177

Chembl320457

Structural Information

Molecular Formula
C38H45N5O6
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)N2CCC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H45N5O6/c1-26(2)23-31(42-38(48)49-25-28-13-7-4-8-14-28)37(47)41-32(24-27-11-5-3-6-12-27)36(46)40-30(17-19-34(39)44)18-20-35(45)43-22-21-29-15-9-10-16-33(29)43/h3-16,18,20,26,30-32H,17,19,21-25H2,1-2H3,(H2,39,44)(H,40,46)(H,41,47)(H,42,48)/b20-18+/t30-,31-,32-/m0/s1
InChIKey
VPKZDQCAFPDCOV-AOXXHNHHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,3-dihydroindol-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

667.337 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34428 258.1
[M+Na]+ 690.32622 250.0
[M-H]- 666.32972 263.4
[M+NH4]+ 685.37082 255.0
[M+K]+ 706.30016 249.1
[M+H-H2O]+ 650.33426 246.5
[M+HCOO]- 712.33520 269.9
[M+CH3COO]- 726.35085 281.8
[M+Na-2H]- 688.31167 249.6
[M]+ 667.33645 256.3
[M]- 667.33755 256.3
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.