CID 9811319

145194-26-9

Structural Information

Molecular Formula
C44H57N9O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C44H57N9O7S/c1-27(2)20-35(41(57)49-34(39(46)55)18-19-61-3)51-44(60)38(24-31-25-47-26-48-31)53-43(59)37(23-29-12-8-5-9-13-29)52-42(58)36(22-28-10-6-4-7-11-28)50-40(56)33(45)21-30-14-16-32(54)17-15-30/h4-17,25-27,33-38,54H,18-24,45H2,1-3H3,(H2,46,55)(H,47,48)(H,49,57)(H,50,56)(H,51,60)(H,52,58)(H,53,59)/t33-,34-,35-,36+,37-,38+/m0/s1
InChIKey
HRXHWXLZLHVUKT-LQLHWDHISA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

0
Patents

855.41016 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.41744 288.3
[M+Na]+ 878.39938 297.1
[M+NH4]+ 873.44398 296.0
[M+K]+ 894.37332 287.1
[M-H]- 854.40288 290.3
[M+Na-2H]- 876.38483 310.2
[M]+ 855.40961 294.9
[M]- 855.41071 294.9
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.