CID 485338

A-c-k-f-w-w

Structural Information

Molecular Formula
C43H53N9O6S
SMILES
C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C=O)N
InChI
InChI=1S/C43H53N9O6S/c1-26(45)39(54)52-38(25-59)43(58)49-35(17-9-10-18-44)40(55)50-36(19-27-11-3-2-4-12-27)42(57)51-37(21-29-23-47-34-16-8-6-14-32(29)34)41(56)48-30(24-53)20-28-22-46-33-15-7-5-13-31(28)33/h2-8,11-16,22-24,26,30,35-38,46-47,59H,9-10,17-21,25,44-45H2,1H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,52,54)/t26-,30-,35-,36-,37-,38-/m0/s1
InChIKey
VGGNYTCRFMFXOY-VAPZTCRDSA-N
Compound name
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]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

823.384 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.39128 279.7
[M+Na]+ 846.37322 286.0
[M-H]- 822.37672 284.3
[M+NH4]+ 841.41782 285.4
[M+K]+ 862.34716 285.0
[M+H-H2O]+ 806.38126 257.4
[M+HCOO]- 868.38220 285.3
[M+CH3COO]- 882.39785 287.6
[M+Na-2H]- 844.35867 305.0
[M]+ 823.38345 333.4
[M]- 823.38455 333.4
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.