PubChemLite - Schembl7445170 (C30H35N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H35N3O6/c34-17-5-4-8-29(38)32-21-28(37)27(18-22-6-2-1-3-7-22)31(19-23-9-13-25(35)14-10-23)30(39)33(32)20-24-11-15-26(36)16-12-24/h1-3,6-7,9-16,27-28,34-37H,4-5,8,17-21H2/t27-,28-/m1/s1

InChIKey

NOWWNESGGCVPJW-VSGBNLITSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-1-(5-hydroxypentanoyl)-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]+	534.25984	233.6
[M+Na]+	556.24178	235.1
[M-H]-	532.24528	237.6
[M+NH4]+	551.28638	231.5
[M+K]+	572.21572	234.6
[M+H-H2O]+	516.24982	220.7
[M+HCOO]-	578.25076	240.9
[M+CH3COO]-	592.26641	240.2
[M+Na-2H]-	554.22723	227.8
[M]+	533.25201	228.9
[M]-	533.25311	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.25984

233.6

[M+Na]+

556.24178

235.1

[M-H]-

532.24528

237.6

[M+NH4]+

551.28638

231.5

[M+K]+

572.21572

234.6

[M+H-H2O]+

516.24982

220.7

[M+HCOO]-

578.25076

240.9

[M+CH3COO]-

592.26641

240.2

[M+Na-2H]-

554.22723

227.8

[M]+

533.25201

228.9

[M]-

533.25311

228.9

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

Schembl7445170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe