CID 485316

H-c-k-f-w-w

Structural Information

Molecular Formula
C46H55N11O6S
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=CNC5=CC=CC=C54)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C46H55N11O6S/c47-17-9-8-16-38(54-46(63)41(26-64)57-42(59)35(48)21-31-24-49-27-52-31)43(60)55-39(18-28-10-2-1-3-11-28)45(62)56-40(20-30-23-51-37-15-7-5-13-34(30)37)44(61)53-32(25-58)19-29-22-50-36-14-6-4-12-33(29)36/h1-7,10-15,22-25,27,32,35,38-41,50-51,64H,8-9,16-21,26,47-48H2,(H,49,52)(H,53,61)(H,54,63)(H,55,60)(H,56,62)(H,57,59)/t32-,35-,38-,39-,40-,41-/m0/s1
InChIKey
TULOBADDEYZPJO-GWSJGJNNSA-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)-1-(1H-indol-3-yl)-3-oxopropan-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

889.40576 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.41304 282.7
[M+Na]+ 912.39498 289.3
[M-H]- 888.39848 285.4
[M+NH4]+ 907.43958 287.8
[M+K]+ 928.36892 289.7
[M+H-H2O]+ 872.40302 259.0
[M+HCOO]- 934.40396 287.5
[M+CH3COO]- 948.41961 289.6
[M+Na-2H]- 910.38043 300.4
[M]+ 889.40521 335.3
[M]- 889.40631 335.3
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.