CID 485330

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

Structural Information

Molecular Formula
C39H51N11O7S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C39H51N11O7S/c40-13-7-6-12-30(47-39(57)33(21-58)50-35(53)28(41)16-25-19-43-22-45-25)36(54)48-31(14-23-8-2-1-3-9-23)38(56)49-32(37(55)46-26(20-51)17-34(42)52)15-24-18-44-29-11-5-4-10-27(24)29/h1-5,8-11,18-20,22,26,28,30-33,44,58H,6-7,12-17,21,40-41H2,(H2,42,52)(H,43,45)(H,46,55)(H,47,57)(H,48,54)(H,49,56)(H,50,53)/t26-,28-,30-,31-,32-,33-/m0/s1
InChIKey
POBZTYBUVHDNOQ-XLLRBFPLSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

817.3694 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.37668 279.9
[M+Na]+ 840.35862 282.8
[M-H]- 816.36212 282.0
[M+NH4]+ 835.40322 283.7
[M+K]+ 856.33256 283.0
[M+H-H2O]+ 800.36666 256.4
[M+HCOO]- 862.36760 283.5
[M+CH3COO]- 876.38325 285.7
[M+Na-2H]- 838.34407 304.4
[M]+ 817.36885 328.4
[M]- 817.36995 328.4
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.