CID 11671996

Chembl370132

Structural Information

Molecular Formula
C40H47N5O5
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=CC=C1)C[C@@](CC2=CC=CC=C2)(C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)NC(=O)NCC5=CC=CC=C5
InChI
InChI=1S/C40H47N5O5/c1-39(2,3)35(43-38(49)41-25-29-17-9-5-10-18-29)36(47)44-45(26-30-19-11-6-12-20-30)27-40(50,24-28-15-7-4-8-16-28)37(48)42-34-32-22-14-13-21-31(32)23-33(34)46/h4-22,33-35,46,50H,23-27H2,1-3H3,(H,42,48)(H,44,47)(H2,41,43,49)/t33-,34+,35-,40+/m1/s1
InChIKey
UIHOSKBIJUZHAQ-MCGMGUOFSA-N
Compound name
(2S)-2-benzyl-3-[benzyl-[[(2S)-2-(benzylcarbamoylamino)-3,3-dimethylbutanoyl]amino]amino]-2-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

677.3577 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.36498 249.4
[M+Na]+ 700.34692 242.1
[M-H]- 676.35042 258.4
[M+NH4]+ 695.39152 247.0
[M+K]+ 716.32086 241.3
[M+H-H2O]+ 660.35496 238.4
[M+HCOO]- 722.35590 262.9
[M+CH3COO]- 736.37155 283.6
[M+Na-2H]- 698.33237 250.5
[M]+ 677.35715 246.4
[M]- 677.35825 246.4
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

patents stripe