CID 463375

Chembl412810

Structural Information

Molecular Formula
C37H36N2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC5=CC=CC=C5C=C4)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H36N2O4/c40-32-17-9-14-28(21-32)24-38-33(22-26-10-3-1-4-11-26)35(41)36(42)34(23-27-12-5-2-6-13-27)39(37(38)43)25-29-18-19-30-15-7-8-16-31(30)20-29/h1-21,33-36,40-42H,22-25H2/t33-,34-,35+,36+/m1/s1
InChIKey
SBKIEODZDWYACX-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[(3-hydroxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

572.2675 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.27478 250.7
[M+Na]+ 595.25672 253.5
[M-H]- 571.26022 260.1
[M+NH4]+ 590.30132 249.5
[M+K]+ 611.23066 250.0
[M+H-H2O]+ 555.26476 237.4
[M+HCOO]- 617.26570 258.9
[M+CH3COO]- 631.28135 253.2
[M+Na-2H]- 593.24217 246.2
[M]+ 572.26695 244.1
[M]- 572.26805 244.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.