CID 5327574

Chembl62577

Structural Information

Molecular Formula
C41H48N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)CNC(=O)OCC5=CC=CC=C5)O
InChI
InChI=1S/C41H48N4O7/c1-41(2,3)52-40(50)44-33(22-27-12-6-4-7-13-27)37(47)36(38(48)45-35-32-17-11-10-16-31(32)23-34(35)46)42-24-28-18-20-29(21-19-28)25-43-39(49)51-26-30-14-8-5-9-15-30/h4-21,33-37,42,46-47H,22-26H2,1-3H3,(H,43,49)(H,44,50)(H,45,48)/t33-,34+,35-,36+,37+/m0/s1
InChIKey
LUNVLERFNLHUJJ-HKPHLGJNSA-N
Compound name
benzyl N-[[4-[[[(2R,3R,4S)-3-hydroxy-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-phenylpentan-2-yl]amino]methyl]phenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.3523 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.35958 259.1
[M+Na]+ 731.34152 251.3
[M-H]- 707.34502 266.9
[M+NH4]+ 726.38612 254.9
[M+K]+ 747.31546 251.4
[M+H-H2O]+ 691.34956 247.9
[M+HCOO]- 753.35050 270.6
[M+CH3COO]- 767.36615 284.9
[M+Na-2H]- 729.32697 255.7
[M]+ 708.35175 258.0
[M]- 708.35285 258.0
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.