CID 485327

H-c-k-f-w-k

Structural Information

Molecular Formula
C41H57N11O6S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C41H57N11O6S/c42-16-8-6-12-28(23-53)48-39(56)35(19-27-21-46-32-14-5-4-13-30(27)32)51-40(57)34(18-26-10-2-1-3-11-26)50-38(55)33(15-7-9-17-43)49-41(58)36(24-59)52-37(54)31(44)20-29-22-45-25-47-29/h1-5,10-11,13-14,21-23,25,28,31,33-36,46,59H,6-9,12,15-20,24,42-44H2,(H,45,47)(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,52,54)/t28-,31-,33-,34-,35-,36-/m0/s1
InChIKey
UHIBRNMJLJKPSH-XCWFWPRMSA-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)-6-amino-1-oxohexan-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

831.4214 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.42868 284.9
[M+Na]+ 854.41062 288.5
[M-H]- 830.41412 286.3
[M+NH4]+ 849.45522 288.7
[M+K]+ 870.38456 288.7
[M+H-H2O]+ 814.41866 261.5
[M+HCOO]- 876.41960 288.4
[M+CH3COO]- 890.43525 290.5
[M+Na-2H]- 852.39607 309.0
[M]+ 831.42085 332.9
[M]- 831.42195 332.9
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.