CID 5327570

Bdbm1201

Structural Information

Molecular Formula
C34H43N3O7
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)OCCO)O
InChI
InChI=1S/C34H43N3O7/c1-34(2,3)44-33(42)36-27(19-22-9-5-4-6-10-22)31(40)30(35-21-23-13-15-25(16-14-23)43-18-17-38)32(41)37-29-26-12-8-7-11-24(26)20-28(29)39/h4-16,27-31,35,38-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t27-,28+,29-,30+,31+/m0/s1
InChIKey
VNLINLIDWTTYAX-JWXZHISWSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.3101 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.31738 240.6
[M+Na]+ 628.29932 235.6
[M-H]- 604.30282 245.0
[M+NH4]+ 623.34392 241.1
[M+K]+ 644.27326 234.8
[M+H-H2O]+ 588.30736 231.0
[M+HCOO]- 650.30830 251.8
[M+CH3COO]- 664.32395 263.3
[M+Na-2H]- 626.28477 236.9
[M]+ 605.30955 240.2
[M]- 605.31065 240.2
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.