PubChemLite - Chembl198478 (C30H35N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)N1C[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O

InChI

InChI=1S/C30H35N3O5/c1-21(2)16-29(37)32-20-28(36)27(17-22-6-4-3-5-7-22)31(18-23-8-12-25(34)13-9-23)30(38)33(32)19-24-10-14-26(35)15-11-24/h3-15,21,27-28,34-36H,16-20H2,1-2H3/t27-,28-/m1/s1

InChIKey

HWMMFQYMFJOXJG-VSGBNLITSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(3-methylbutanoyl)-1,2,4-triazepan-3-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]+	518.26498	229.6
[M+Na]+	540.24692	231.7
[M-H]-	516.25042	235.0
[M+NH4]+	535.29152	228.9
[M+K]+	556.22086	231.4
[M+H-H2O]+	500.25496	217.0
[M+HCOO]-	562.25590	237.3
[M+CH3COO]-	576.27155	240.8
[M+Na-2H]-	538.23237	223.2
[M]+	517.25715	224.8
[M]-	517.25825	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.26498

229.6

[M+Na]+

540.24692

231.7

[M-H]-

516.25042

235.0

[M+NH4]+

535.29152

228.9

[M+K]+

556.22086

231.4

[M+H-H2O]+

500.25496

217.0

[M+HCOO]-

562.25590

237.3

[M+CH3COO]-

576.27155

240.8

[M+Na-2H]-

538.23237

223.2

[M]+

517.25715

224.8

[M]-

517.25825

224.8

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

Chembl198478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe