CID 6478219

Chembl96682

Structural Information

Molecular Formula
C39H47N5O8S
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)S(=O)(=O)C)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H47N5O8S/c1-26(2)23-31(43-39(49)52-25-28-13-8-5-9-14-28)38(48)42-32(24-27-11-6-4-7-12-27)37(47)41-30(17-19-34(40)45)18-20-35(46)44-22-21-29-15-10-16-33(36(29)44)53(3,50)51/h4-16,18,20,26,30-32H,17,19,21-25H2,1-3H3,(H2,40,45)(H,41,47)(H,42,48)(H,43,49)/b20-18+/t30-,31-,32-/m0/s1
InChIKey
KMFRLIPKTJXZRA-AOXXHNHHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(7-methylsulfonyl-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

745.3145 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.32178 269.0
[M+Na]+ 768.30372 260.6
[M-H]- 744.30722 273.8
[M+NH4]+ 763.34832 263.3
[M+K]+ 784.27766 261.0
[M+H-H2O]+ 728.31176 259.3
[M+HCOO]- 790.31270 274.6
[M+CH3COO]- 804.32835 292.2
[M+Na-2H]- 766.28917 282.3
[M]+ 745.31395 271.2
[M]- 745.31505 271.2
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.