CID 5327569

Bdbm1200

Structural Information

Molecular Formula
C34H43N3O6
SMILES
CCOC1=CC=C(C=C1)CN[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C34H43N3O6/c1-5-42-25-17-15-23(16-18-25)21-35-30(32(40)37-29-26-14-10-9-13-24(26)20-28(29)38)31(39)27(19-22-11-7-6-8-12-22)36-33(41)43-34(2,3)4/h6-18,27-31,35,38-39H,5,19-21H2,1-4H3,(H,36,41)(H,37,40)/t27-,28+,29-,30+,31+/m0/s1
InChIKey
QLWYZVLNCWQIIO-JWXZHISWSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-4-[(4-ethoxyphenyl)methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.3152 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.32248 240.3
[M+Na]+ 612.30442 236.2
[M-H]- 588.30792 246.1
[M+NH4]+ 607.34902 242.3
[M+K]+ 628.27836 234.8
[M+H-H2O]+ 572.31246 230.6
[M+HCOO]- 634.31340 252.8
[M+CH3COO]- 648.32905 262.9
[M+Na-2H]- 610.28987 236.4
[M]+ 589.31465 240.4
[M]- 589.31575 240.4
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

No patent data available for this compound.