PubChemLite - Chembl313520 (C33H36N2O3)

Structural Information

Molecular Formula

SMILES

CCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=CC=CC=C3C=C2)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C33H36N2O3/c1-2-19-34-29(21-24-11-5-3-6-12-24)31(36)32(37)30(22-25-13-7-4-8-14-25)35(33(34)38)23-26-17-18-27-15-9-10-16-28(27)20-26/h3-18,20,29-32,36-37H,2,19,21-23H2,1H3/t29-,30-,31+,32+/m1/s1

InChIKey

OSESYLJAMKLVDA-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(naphthalen-2-ylmethyl)-3-propyl-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]+	509.27986	234.3
[M+Na]+	531.26180	237.6
[M-H]-	507.26530	242.2
[M+NH4]+	526.30640	236.8
[M+K]+	547.23574	234.1
[M+H-H2O]+	491.26984	222.1
[M+HCOO]-	553.27078	244.4
[M+CH3COO]-	567.28643	238.4
[M+Na-2H]-	529.24725	230.5
[M]+	508.27203	229.1
[M]-	508.27313	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.27986

234.3

[M+Na]+

531.26180

237.6

[M-H]-

507.26530

242.2

[M+NH4]+

526.30640

236.8

[M+K]+

547.23574

234.1

[M+H-H2O]+

491.26984

222.1

[M+HCOO]-

553.27078

244.4

[M+CH3COO]-

567.28643

238.4

[M+Na-2H]-

529.24725

230.5

[M]+

508.27203

229.1

[M]-

508.27313

229.1

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

Chembl313520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe