CID 485333

H-c-k-f-w-r

Structural Information

Molecular Formula
C41H57N13O6S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C41H57N13O6S/c42-15-7-6-14-32(37(57)53-34(18-26-20-48-31-13-5-4-12-29(26)31)38(58)50-27(22-55)11-8-16-47-41(44)45)51-39(59)33(17-25-9-2-1-3-10-25)52-40(60)35(23-61)54-36(56)30(43)19-28-21-46-24-49-28/h1-5,9-10,12-13,20-22,24,27,30,32-35,48,61H,6-8,11,14-19,23,42-43H2,(H,46,49)(H,50,58)(H,51,59)(H,52,60)(H,53,57)(H,54,56)(H4,44,45,47)/t27-,30-,32-,33-,34-,35-/m0/s1
InChIKey
UMIRLESHZYNJNL-TXMHSPTOSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

859.42755 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.43483 291.6
[M+Na]+ 882.41677 293.7
[M-H]- 858.42027 293.2
[M+NH4]+ 877.46137 295.1
[M+K]+ 898.39071 295.8
[M+H-H2O]+ 842.42481 267.8
[M+HCOO]- 904.42575 294.5
[M+CH3COO]- 918.44140 296.3
[M+Na-2H]- 880.40222 319.2
[M]+ 859.42700 341.1
[M]- 859.42810 341.1
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.