CID 463374

Chembl87592

Structural Information

Molecular Formula
C37H37N3O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC5=CC=CC=C5C=C4)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H37N3O3/c38-32-17-9-14-28(21-32)24-39-33(22-26-10-3-1-4-11-26)35(41)36(42)34(23-27-12-5-2-6-13-27)40(37(39)43)25-29-18-19-30-15-7-8-16-31(30)20-29/h1-21,33-36,41-42H,22-25,38H2/t33-,34-,35+,36+/m1/s1
InChIKey
RVUHKVKFSGQQIN-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

571.2835 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.29078 251.6
[M+Na]+ 594.27272 254.4
[M-H]- 570.27622 261.8
[M+NH4]+ 589.31732 250.7
[M+K]+ 610.24666 250.7
[M+H-H2O]+ 554.28076 238.0
[M+HCOO]- 616.28170 261.6
[M+CH3COO]- 630.29735 254.2
[M+Na-2H]- 592.25817 247.2
[M]+ 571.28295 244.2
[M]- 571.28405 244.2
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.