CID 485321

H-c-k-a-w-w

Structural Information

Molecular Formula
C40H51N11O6S
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C40H51N11O6S/c1-23(47-38(55)33(12-6-7-13-41)49-40(57)35(21-58)51-37(54)30(42)16-26-19-43-22-46-26)36(53)50-34(15-25-18-45-32-11-5-3-9-29(25)32)39(56)48-27(20-52)14-24-17-44-31-10-4-2-8-28(24)31/h2-5,8-11,17-20,22-23,27,30,33-35,44-45,58H,6-7,12-16,21,41-42H2,1H3,(H,43,46)(H,47,55)(H,48,56)(H,49,57)(H,50,53)(H,51,54)/t23-,27-,30-,33-,34-,35-/m0/s1
InChIKey
VTLLAJPSFPNHNY-UUOPSWBZSA-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-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

813.37445 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.38173 274.6
[M+Na]+ 836.36367 279.8
[M-H]- 812.36717 276.0
[M+NH4]+ 831.40827 278.9
[M+K]+ 852.33761 281.2
[M+H-H2O]+ 796.37171 251.8
[M+HCOO]- 858.37265 278.8
[M+CH3COO]- 872.38830 281.1
[M+Na-2H]- 834.34912 291.2
[M]+ 813.37390 323.5
[M]- 813.37500 323.5
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.