CID 9962628

Chembl156559

Structural Information

Molecular Formula
C44H56N8O9
SMILES
CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
InChIKey
KONMZUWCOVKBMG-ZYADHFCISA-N
Compound name
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]-methylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

840.41705 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.42433 281.1
[M+Na]+ 863.40627 288.9
[M+NH4]+ 858.45087 288.4
[M+K]+ 879.38021 280.4
[M-H]- 839.40977 283.1
[M+Na-2H]- 861.39172 301.3
[M]+ 840.41650 287.2
[M]- 840.41760 287.2
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.