CID 485329

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

Structural Information

Molecular Formula
C40H54N10O6S2
SMILES
CSCC[C@@H](C=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C40H54N10O6S2/c1-58-16-14-27(22-51)46-38(54)34(18-26-20-44-31-12-6-5-11-29(26)31)49-39(55)33(17-25-9-3-2-4-10-25)48-37(53)32(13-7-8-15-41)47-40(56)35(23-57)50-36(52)30(42)19-28-21-43-24-45-28/h2-6,9-12,20-22,24,27,30,32-35,44,57H,7-8,13-19,23,41-42H2,1H3,(H,43,45)(H,46,54)(H,47,56)(H,48,53)(H,49,55)(H,50,52)/t27-,30-,32-,33-,34-,35-/m0/s1
InChIKey
RYBGWWMDLIPBTE-TXMHSPTOSA-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)-3-(1H-indol-3-yl)-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-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

834.36694 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.37422 284.2
[M+Na]+ 857.35616 290.4
[M-H]- 833.35966 286.8
[M+NH4]+ 852.40076 289.2
[M+K]+ 873.33010 287.9
[M+H-H2O]+ 817.36420 262.6
[M+HCOO]- 879.36514 289.0
[M+CH3COO]- 893.38079 291.1
[M+Na-2H]- 855.34161 306.7
[M]+ 834.36639 336.7
[M]- 834.36749 336.7
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.