CID 71459730

Chembl2207232

Structural Information

Molecular Formula
C38H59N9O9
SMILES
CC[C@H](C)[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C38H59N9O9/c1-5-23(4)32(37(54)44-28(38(55)56)13-9-10-16-39)47-34(51)27(14-15-31(48)49)43-36(53)30(19-25-20-41-21-42-25)46-35(52)29(17-22(2)3)45-33(50)26(40)18-24-11-7-6-8-12-24/h6-8,11-12,20-23,26-30,32H,5,9-10,13-19,39-40H2,1-4H3,(H,41,42)(H,43,53)(H,44,54)(H,45,50)(H,46,52)(H,47,51)(H,48,49)(H,55,56)/t23-,26+,27+,28-,29-,30-,32+/m0/s1
InChIKey
LLQXFRYCFVKUBM-BBWZNALJSA-N
Compound name
(2S)-6-amino-2-[[(2R,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

785.4436 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.45088 275.5
[M+Na]+ 808.43282 273.2
[M-H]- 784.43632 278.3
[M+NH4]+ 803.47742 277.4
[M+K]+ 824.40676 271.0
[M+H-H2O]+ 768.44086 251.3
[M+HCOO]- 830.44180 277.5
[M+CH3COO]- 844.45745 308.0
[M+Na-2H]- 806.41827 306.2
[M]+ 785.44305 315.0
[M]- 785.44415 315.0
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.