CID 6478218

Chembl327603

Structural Information

Molecular Formula
C39H47N5O7
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)OC)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H47N5O7/c1-26(2)22-32(43-39(49)51-25-28-12-8-5-9-13-28)38(48)42-33(23-27-10-6-4-7-11-27)37(47)41-30(14-18-35(40)45)15-19-36(46)44-21-20-29-24-31(50-3)16-17-34(29)44/h4-13,15-17,19,24,26,30,32-33H,14,18,20-23,25H2,1-3H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b19-15+/t30-,32-,33-/m0/s1
InChIKey
AECRDLUYSHSYPS-BXRDGEKLSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(5-methoxy-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

697.34753 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35481 264.4
[M+Na]+ 720.33675 256.3
[M-H]- 696.34025 269.8
[M+NH4]+ 715.38135 260.2
[M+K]+ 736.31069 256.5
[M+H-H2O]+ 680.34479 252.8
[M+HCOO]- 742.34573 275.9
[M+CH3COO]- 756.36138 288.0
[M+Na-2H]- 718.32220 255.3
[M]+ 697.34698 264.6
[M]- 697.34808 264.6
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.