CID 6478220

Chembl433399

Structural Information

Molecular Formula
C39H47N5O6S
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)SC)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H47N5O6S/c1-26(2)23-31(43-39(49)50-25-28-13-8-5-9-14-28)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(51-3)36(29)44/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
CIXXPKBNAXBWJH-AOXXHNHHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(7-methylsulfanyl-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

713.3247 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.33198 268.2
[M+Na]+ 736.31392 260.2
[M-H]- 712.31742 273.0
[M+NH4]+ 731.35852 264.2
[M+K]+ 752.28786 258.6
[M+H-H2O]+ 696.32196 257.7
[M+HCOO]- 758.32290 274.7
[M+CH3COO]- 772.33855 288.5
[M+Na-2H]- 734.29937 259.7
[M]+ 713.32415 269.7
[M]- 713.32525 269.7
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.