PubChemLite - Chembl86959 (C34H36N2O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6

InChI

InChI=1S/C34H36N2O3/c37-32-30(20-24-9-3-1-4-10-24)35(22-26-15-16-26)34(39)36(31(33(32)38)21-25-11-5-2-6-12-25)23-27-17-18-28-13-7-8-14-29(28)19-27/h1-14,17-19,26,30-33,37-38H,15-16,20-23H2/t30-,31-,32+,33+/m1/s1

InChIKey

WIWOANAWRGKNSI-FYZVQMPESA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(naphthalen-2-ylmethyl)-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]+	521.27988	228.3
[M+Na]+	543.26182	232.5
[M-H]-	519.26532	238.4
[M+NH4]+	538.30642	226.2
[M+K]+	559.23576	228.9
[M+H-H2O]+	503.26986	217.2
[M+HCOO]-	565.27080	239.2
[M+CH3COO]-	579.28645	232.3
[M+Na-2H]-	541.24727	224.8
[M]+	520.27205	224.4
[M]-	520.27315	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.27988

228.3

[M+Na]+

543.26182

232.5

[M-H]-

519.26532

238.4

[M+NH4]+

538.30642

226.2

[M+K]+

559.23576

228.9

[M+H-H2O]+

503.26986

217.2

[M+HCOO]-

565.27080

239.2

[M+CH3COO]-

579.28645

232.3

[M+Na-2H]-

541.24727

224.8

[M]+

520.27205

224.4

[M]-

520.27315

224.4

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

Chembl86959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe