CID 5480857

Chembl3143752

Structural Information

Molecular Formula
C41H61N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C41H61N5O9/c1-24(2)20-31(38(50)45-34(25(3)4)39(51)46-35(26(5)6)40(52)54-9)22-33(47)32(21-29-16-12-10-13-17-29)44-37(49)27(7)42-36(48)28(8)43-41(53)55-23-30-18-14-11-15-19-30/h10-19,24-28,31-35,47H,20-23H2,1-9H3,(H,42,48)(H,43,53)(H,44,49)(H,45,50)(H,46,51)/t27-,28-,31+,32-,33-,34-,35-/m0/s1
InChIKey
MLGIRVRCUGJSDP-DZVVIPAHSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-2-(2-methylpropyl)-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

767.4469 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.45418 274.1
[M+Na]+ 790.43612 275.0
[M-H]- 766.43962 281.6
[M+NH4]+ 785.48072 269.8
[M+K]+ 806.41006 265.5
[M+H-H2O]+ 750.44416 251.6
[M+HCOO]- 812.44510 224.1
[M+CH3COO]- 826.46075 304.9
[M+Na-2H]- 788.42157 311.4
[M]+ 767.44635 321.0
[M]- 767.44745 321.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.