CID 16074155

Chembl377971

Structural Information

Molecular Formula
C42H66N8O7
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C42H66N8O7/c1-25(2)20-33(37(45)52)47-39(54)32(14-10-11-19-43)46-40(55)34(21-26(3)4)49-41(56)35(22-27(5)6)50-42(57)36(24-28-12-8-7-9-13-28)48-38(53)31(44)23-29-15-17-30(51)18-16-29/h7-9,12-13,15-18,25-27,31-36,51H,10-11,14,19-24,43-44H2,1-6H3,(H2,45,52)(H,46,55)(H,47,54)(H,48,53)(H,49,56)(H,50,57)/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
CNHRBELCJCTUML-NGTAMTFRSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.50543 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.51271 286.1
[M+Na]+ 817.49465 286.0
[M-H]- 793.49815 292.0
[M+NH4]+ 812.53925 289.9
[M+K]+ 833.46859 281.4
[M+H-H2O]+ 777.50269 263.2
[M+HCOO]- 839.50363 289.9
[M+CH3COO]- 853.51928 319.6
[M+Na-2H]- 815.48010 327.6
[M]+ 794.50488 333.9
[M]- 794.50598 333.9
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.