PubChemLite - Schembl7401044 (C29H33N3O6)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](N(C(=O)N(N1C(=O)CCCO)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O

InChI

InChI=1S/C29H33N3O6/c33-16-4-7-28(37)31-20-27(36)26(17-21-5-2-1-3-6-21)30(18-22-8-12-24(34)13-9-22)29(38)32(31)19-23-10-14-25(35)15-11-23/h1-3,5-6,8-15,26-27,33-36H,4,7,16-20H2/t26-,27-/m1/s1

InChIKey

AOLBEYZADVKTRE-KAYWLYCHSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-1-(4-hydroxybutanoyl)-2,4-bis[(4-hydroxyphenyl)methyl]-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]+	520.24422	229.8
[M+Na]+	542.22616	231.8
[M-H]-	518.22966	234.0
[M+NH4]+	537.27076	228.3
[M+K]+	558.20010	231.4
[M+H-H2O]+	502.23420	217.1
[M+HCOO]-	564.23514	237.4
[M+CH3COO]-	578.25079	237.6
[M+Na-2H]-	540.21161	224.5
[M]+	519.23639	224.8
[M]-	519.23749	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.24422

229.8

[M+Na]+

542.22616

231.8

[M-H]-

518.22966

234.0

[M+NH4]+

537.27076

228.3

[M+K]+

558.20010

231.4

[M+H-H2O]+

502.23420

217.1

[M+HCOO]-

564.23514

237.4

[M+CH3COO]-

578.25079

237.6

[M+Na-2H]-

540.21161

224.5

[M]+

519.23639

224.8

[M]-

519.23749

224.8

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

Schembl7401044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe