CID 5327595

Bdbm1227

Structural Information

Molecular Formula
C50H57N5O8
SMILES
CC(C)(C)[C@@H](C(=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)NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C50H57N5O8/c1-50(2,3)45(55-49(61)63-32-37-19-11-6-12-20-37)47(59)53-40(27-33-15-7-4-8-16-33)44(57)43(46(58)54-42-39-22-14-13-21-38(39)28-41(42)56)51-29-34-23-25-35(26-24-34)30-52-48(60)62-31-36-17-9-5-10-18-36/h4-26,40-45,51,56-57H,27-32H2,1-3H3,(H,52,60)(H,53,59)(H,54,58)(H,55,61)/t40-,41+,42-,43+,44+,45+/m0/s1
InChIKey
DWNJFAZEABXSLP-WEQIQEPWSA-N
Compound name
benzyl N-[[4-[[[(2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-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

855.4207 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.42798 280.9
[M+Na]+ 878.40992 288.4
[M-H]- 854.41342 287.0
[M+NH4]+ 873.45452 286.6
[M+K]+ 894.38386 282.6
[M+H-H2O]+ 838.41796 257.0
[M+HCOO]- 900.41890 287.0
[M+CH3COO]- 914.43455 311.5
[M+Na-2H]- 876.39537 310.3
[M]+ 855.42015 325.5
[M]- 855.42125 325.5
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.