CID 485322

H-c-k-f-w-c

Structural Information

Molecular Formula
C38H50N10O6S2
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CS)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C38H50N10O6S2/c39-13-7-6-12-30(45-38(54)33(21-56)48-34(50)28(40)16-25-18-41-22-43-25)35(51)46-31(14-23-8-2-1-3-9-23)37(53)47-32(36(52)44-26(19-49)20-55)15-24-17-42-29-11-5-4-10-27(24)29/h1-5,8-11,17-19,22,26,28,30-33,42,55-56H,6-7,12-16,20-21,39-40H2,(H,41,43)(H,44,52)(H,45,54)(H,46,51)(H,47,53)(H,48,50)/t26-,28+,30+,31+,32+,33+/m1/s1
InChIKey
WWIONFPXZZCQER-ZJUYQILZSA-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-oxo-1-[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.33563 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.34291 278.6
[M+Na]+ 829.32485 284.8
[M-H]- 805.32835 281.2
[M+NH4]+ 824.36945 283.7
[M+K]+ 845.29879 282.6
[M+H-H2O]+ 789.33289 257.2
[M+HCOO]- 851.33383 283.6
[M+CH3COO]- 865.34948 285.8
[M+Na-2H]- 827.31030 300.9
[M]+ 806.33508 331.1
[M]- 806.33618 331.1
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.