CID 485326

H-c-k-f-w-h

Structural Information

Molecular Formula
C41H52N12O6S
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=CN=CN4)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C41H52N12O6S/c42-13-7-6-12-33(50-41(59)36(22-60)53-37(55)31(43)17-28-20-45-24-48-28)38(56)51-34(14-25-8-2-1-3-9-25)40(58)52-35(15-26-18-46-32-11-5-4-10-30(26)32)39(57)49-29(21-54)16-27-19-44-23-47-27/h1-5,8-11,18-21,23-24,29,31,33-36,46,60H,6-7,12-17,22,42-43H2,(H,44,47)(H,45,48)(H,49,57)(H,50,59)(H,51,56)(H,52,58)(H,53,55)/t29-,31-,33-,34-,35-,36-/m0/s1
InChIKey
MLUFMOQBKSAZTJ-ZUGWSUFOSA-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-(1H-imidazol-5-yl)-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

840.3854 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.39268 276.3
[M+Na]+ 863.37462 281.6
[M-H]- 839.37812 276.6
[M+NH4]+ 858.41922 280.1
[M+K]+ 879.34856 281.3
[M+H-H2O]+ 823.38266 251.9
[M+HCOO]- 885.38360 279.9
[M+CH3COO]- 899.39925 282.2
[M+Na-2H]- 861.36007 290.7
[M]+ 840.38485 324.9
[M]- 840.38595 324.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.