PubChemLite - Schembl7407098 (C30H33N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H33N5O7/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(13-9-23)34(39)40)30(38)33(32)19-24-10-14-26(15-11-24)35(41)42/h3-15,21,27-28,36H,16-20H2,1-2H3/t27-,28-/m1/s1

InChIKey

MGYLVJITODZKJE-VSGBNLITSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-1-(3-methylbutanoyl)-2,4-bis[(4-nitrophenyl)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]+	576.24528	243.8
[M+Na]+	598.22722	241.7
[M-H]-	574.23072	251.1
[M+NH4]+	593.27182	239.7
[M+K]+	614.20116	235.4
[M+H-H2O]+	558.23526	237.5
[M+HCOO]-	620.23620	254.6
[M+CH3COO]-	634.25185	241.9
[M+Na-2H]-	596.21267	243.1
[M]+	575.23745	235.9
[M]-	575.23855	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.24528

243.8

[M+Na]+

598.22722

241.7

[M-H]-

574.23072

251.1

[M+NH4]+

593.27182

239.7

[M+K]+

614.20116

235.4

[M+H-H2O]+

558.23526

237.5

[M+HCOO]-

620.23620

254.6

[M+CH3COO]-

634.25185

241.9

[M+Na-2H]-

596.21267

243.1

[M]+

575.23745

235.9

[M]-

575.23855

235.9

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

Schembl7407098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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