CID 5479347

Chembl295904

Structural Information

Molecular Formula
C33H39N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H39N3O7/c1-33(2,3)43-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(16-14-22)36(41)42)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
InChIKey
AOLQBHBDLWMQMX-BANMPPSNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[(4-nitrophenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

589.2788 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.28608 236.9
[M+Na]+ 612.26802 231.5
[M-H]- 588.27152 242.5
[M+NH4]+ 607.31262 237.8
[M+K]+ 628.24196 225.9
[M+H-H2O]+ 572.27606 231.7
[M+HCOO]- 634.27700 249.2
[M+CH3COO]- 648.29265 252.3
[M+Na-2H]- 610.25347 235.7
[M]+ 589.27825 234.0
[M]- 589.27935 234.0
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.