CID 485337

(2s)-6-amino-2-[[(2r)-2-[[(2s)-2-amino-3-(1h-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-n-[(2s)-1-[[(2s)-1-[[(2s)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

Structural Information

Molecular Formula
C44H54N10O7S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C44H54N10O7S/c45-17-7-6-12-36(51-44(61)39(25-62)54-40(57)34(46)21-30-23-47-26-49-30)41(58)52-37(19-27-8-2-1-3-9-27)43(60)53-38(20-29-22-48-35-11-5-4-10-33(29)35)42(59)50-31(24-55)18-28-13-15-32(56)16-14-28/h1-5,8-11,13-16,22-24,26,31,34,36-39,48,56,62H,6-7,12,17-21,25,45-46H2,(H,47,49)(H,50,59)(H,51,61)(H,52,58)(H,53,60)(H,54,57)/t31-,34-,36-,37-,38-,39-/m0/s1
InChIKey
VJUYHEUTDYTZHL-MNEFJBPASA-N
Compound name
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.3898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.39708 285.4
[M+Na]+ 889.37902 290.7
[M-H]- 865.38252 288.3
[M+NH4]+ 884.42362 290.0
[M+K]+ 905.35296 288.9
[M+H-H2O]+ 849.38706 261.3
[M+HCOO]- 911.38800 289.7
[M+CH3COO]- 925.40365 291.9
[M+Na-2H]- 887.36447 308.6
[M]+ 866.38925 335.7
[M]- 866.39035 335.7
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.