PubChemLite - 153223-23-5 (C33H34N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1

InChIKey

HZUCRWWOEVMAPC-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-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]+	507.26424	233.3
[M+Na]+	529.24618	235.5
[M-H]-	505.24968	242.8
[M+NH4]+	524.29078	234.1
[M+K]+	545.22012	232.2
[M+H-H2O]+	489.25422	220.2
[M+HCOO]-	551.25516	244.7
[M+CH3COO]-	565.27081	237.2
[M+Na-2H]-	527.23163	229.4
[M]+	506.25641	226.3
[M]-	506.25751	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.26424

233.3

[M+Na]+

529.24618

235.5

[M-H]-

505.24968

242.8

[M+NH4]+

524.29078

234.1

[M+K]+

545.22012

232.2

[M+H-H2O]+

489.25422

220.2

[M+HCOO]-

551.25516

244.7

[M+CH3COO]-

565.27081

237.2

[M+Na-2H]-

527.23163

229.4

[M]+

506.25641

226.3

[M]-

506.25751

226.3

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

153223-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe