PubChemLite - 2-[4-[(z)-2-acetamido-3-oxo-3-[[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid (C33H33N3O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N/C(=C\C1=CC(=C(C=C1)CC(=O)O)C=O)/C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1

InChIKey

NKMPOVPTYDXGEC-MNRBYUMSSA-N

Compound name

2-[4-[(Z)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid

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]+	568.24422	238.3
[M+Na]+	590.22616	236.9
[M-H]-	566.22966	247.5
[M+NH4]+	585.27076	237.9
[M+K]+	606.20010	238.8
[M+H-H2O]+	550.23420	226.9
[M+HCOO]-	612.23514	251.4
[M+CH3COO]-	626.25079	255.8
[M+Na-2H]-	588.21161	232.1
[M]+	567.23639	232.4
[M]-	567.23749	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.24422

238.3

[M+Na]+

590.22616

236.9

[M-H]-

566.22966

247.5

[M+NH4]+

585.27076

237.9

[M+K]+

606.20010

238.8

[M+H-H2O]+

550.23420

226.9

[M+HCOO]-

612.23514

251.4

[M+CH3COO]-

626.25079

255.8

[M+Na-2H]-

588.21161

232.1

[M]+

567.23639

232.4

[M]-

567.23749

232.4

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

2-[4-[(z)-2-acetamido-3-oxo-3-[[(3s)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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