PubChemLite - Chembl274258 (C32H39N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H39N3O7/c1-21(2)14-31(39)34-20-28(38)25(15-22-8-6-5-7-9-22)33(18-23-10-12-26(36)29(16-23)41-3)32(40)35(34)19-24-11-13-27(37)30(17-24)42-4/h5-13,16-17,21,25,28,36-38H,14-15,18-20H2,1-4H3/t25-,28-/m1/s1

InChIKey

KKQNLSNYKDUDIL-LEAFIULHSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)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]+	578.28608	242.7
[M+Na]+	600.26802	244.8
[M-H]-	576.27152	248.5
[M+NH4]+	595.31262	239.9
[M+K]+	616.24196	246.7
[M+H-H2O]+	560.27606	229.7
[M+HCOO]-	622.27700	249.9
[M+CH3COO]-	636.29265	253.0
[M+Na-2H]-	598.25347	234.5
[M]+	577.27825	241.9
[M]-	577.27935	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.28608

242.7

[M+Na]+

600.26802

244.8

[M-H]-

576.27152

248.5

[M+NH4]+

595.31262

239.9

[M+K]+

616.24196

246.7

[M+H-H2O]+

560.27606

229.7

[M+HCOO]-

622.27700

249.9

[M+CH3COO]-

636.29265

253.0

[M+Na-2H]-

598.25347

234.5

[M]+

577.27825

241.9

[M]-

577.27935

241.9

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

Chembl274258

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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