CID 6478214

Chembl97820

Structural Information

Molecular Formula
C38H44FN5O6
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=C2C=CC(=C3)F)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H44FN5O6/c1-25(2)21-31(43-38(49)50-24-27-11-7-4-8-12-27)37(48)42-32(22-26-9-5-3-6-10-26)36(47)41-30(14-17-34(40)45)15-18-35(46)44-20-19-28-23-29(39)13-16-33(28)44/h3-13,15-16,18,23,25,30-32H,14,17,19-22,24H2,1-2H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b18-15+/t30-,31-,32-/m0/s1
InChIKey
KVPCPICPYFXONM-VDRCVOBUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-fluoro-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

685.3276 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33488 261.8
[M+Na]+ 708.31682 254.7
[M-H]- 684.32032 266.1
[M+NH4]+ 703.36142 258.3
[M+K]+ 724.29076 253.4
[M+H-H2O]+ 668.32486 249.6
[M+HCOO]- 730.32580 272.6
[M+CH3COO]- 744.34145 285.6
[M+Na-2H]- 706.30227 252.1
[M]+ 685.32705 259.5
[M]- 685.32815 259.5
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.