PubChemLite - Schembl7406094 (C27H29N3O5)

Structural Information

Molecular Formula

SMILES

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/C27H29N3O5/c1-19(31)29-18-26(34)25(15-20-5-3-2-4-6-20)28(16-21-7-11-23(32)12-8-21)27(35)30(29)17-22-9-13-24(33)14-10-22/h2-14,25-26,32-34H,15-18H2,1H3/t25-,26-/m1/s1

InChIKey

AADHBEXZHHMBBZ-CLJLJLNGSA-N

Compound name

(5R,6R)-1-acetyl-5-benzyl-6-hydroxy-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]+	476.21800	219.6
[M+Na]+	498.19994	223.3
[M-H]-	474.20344	225.3
[M+NH4]+	493.24454	220.5
[M+K]+	514.17388	222.6
[M+H-H2O]+	458.20798	207.1
[M+HCOO]-	520.20892	229.1
[M+CH3COO]-	534.22457	231.9
[M+Na-2H]-	496.18539	215.3
[M]+	475.21017	214.3
[M]-	475.21127	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.21800

219.6

[M+Na]+

498.19994

223.3

[M-H]-

474.20344

225.3

[M+NH4]+

493.24454

220.5

[M+K]+

514.17388

222.6

[M+H-H2O]+

458.20798

207.1

[M+HCOO]-

520.20892

229.1

[M+CH3COO]-

534.22457

231.9

[M+Na-2H]-

496.18539

215.3

[M]+

475.21017

214.3

[M]-

475.21127

214.3

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

Schembl7406094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe