CID 466614

Chembl69062

Structural Information

Molecular Formula
C36H54N4O6
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C
InChI
InChI=1S/C36H54N4O6/c1-8-27(9-2)38-31(42)21-28(36(5,6)7)33(43)37-22-30(41)29(20-25-16-12-10-13-17-25)39-34(44)32(24(3)4)40-35(45)46-23-26-18-14-11-15-19-26/h10-19,24,27-30,32,41H,8-9,20-23H2,1-7H3,(H,37,43)(H,38,42)(H,39,44)(H,40,45)/t28-,29-,30+,32-/m0/s1
InChIKey
COOPLUBZYCIUFU-LLEAZYAYSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.40436 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.41164 259.5
[M+Na]+ 661.39358 250.8
[M-H]- 637.39708 243.7
[M+NH4]+ 656.43818 244.4
[M+K]+ 677.36752 252.3
[M+H-H2O]+ 621.40162 249.2
[M+HCOO]- 683.40256 223.8
[M+CH3COO]- 697.41821 278.7
[M+Na-2H]- 659.37903 249.3
[M]+ 638.40381 224.9
[M]- 638.40491 224.9
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.