PubChemLite - Chembl289473 (C37H38N2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)C)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C37H38N2O5/c1-25(40)31-17-9-15-29(19-31)23-38-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)39(37(38)44)24-30-16-10-18-32(20-30)26(2)41/h3-20,33-36,42-43H,21-24H2,1-2H3/t33-,34-,35+,36+/m1/s1

InChIKey

GNWGNQFZTKCMNP-NWJWHWDBSA-N

Compound name

(4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	591.28538	250.3
[M+Na]+	613.26732	251.7
[M-H]-	589.27082	260.2
[M+NH4]+	608.31192	247.9
[M+K]+	629.24126	250.8
[M+H-H2O]+	573.27536	237.1
[M+HCOO]-	635.27630	259.2
[M+CH3COO]-	649.29195	256.6
[M+Na-2H]-	611.25277	242.0
[M]+	590.27755	245.7
[M]-	590.27865	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.28538

250.3

[M+Na]+

613.26732

251.7

[M-H]-

589.27082

260.2

[M+NH4]+

608.31192

247.9

[M+K]+

629.24126

250.8

[M+H-H2O]+

573.27536

237.1

[M+HCOO]-

635.27630

259.2

[M+CH3COO]-

649.29195

256.6

[M+Na-2H]-

611.25277

242.0

[M]+

590.27755

245.7

[M]-

590.27865

245.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl289473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe