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 278.4
[M+Na]+ 863.40627 281.2
[M-H]- 839.40977 284.0
[M+NH4]+ 858.45087 282.7
[M+K]+ 879.38021 276.5
[M+H-H2O]+ 823.41431 254.5
[M+HCOO]- 885.41525 282.9
[M+CH3COO]- 899.43090 285.4
[M+Na-2H]- 861.39172 310.5
[M]+ 840.41650 324.2
[M]- 840.41760 324.2
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.