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 289.9
[M+Na]+ 878.39938 294.1
[M-H]- 854.40288 294.8
[M+NH4]+ 873.44398 294.7
[M+K]+ 894.37332 288.9
[M+H-H2O]+ 838.40742 265.4
[M+HCOO]- 900.40836 294.4
[M+CH3COO]- 914.42401 296.5
[M+Na-2H]- 876.38483 320.6
[M]+ 855.40961 342.9
[M]- 855.41071 342.9
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.