PubChemLite - Vignatic acid a (C30H39N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(NC1=O)CC3=CC=CC=C3)C(=O)O)C=C2)C(C)C)O

InChI

InChI=1S/C30H39N3O7/c1-17(2)14-24(34)28(36)33-25-26(18(3)4)40-21-12-10-20(11-13-21)16-23(30(38)39)32-27(35)22(31-29(25)37)15-19-8-6-5-7-9-19/h5-13,17-18,22-26,34H,14-16H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)

InChIKey

OEJLUFSEWIDXDN-UHFFFAOYSA-N

Compound name

7-benzyl-4-[(2-hydroxy-4-methylpentanoyl)amino]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic 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]+	554.28608	220.5
[M+Na]+	576.26802	223.8
[M+NH4]+	571.31262	221.3
[M+K]+	592.24196	221.2
[M-H]-	552.27152	212.3
[M+Na-2H]-	574.25347	207.0
[M]+	553.27825	217.4
[M]-	553.27935	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.28608

220.5

[M+Na]+

576.26802

223.8

[M+NH4]+

571.31262

221.3

[M+K]+

592.24196

221.2

[M-H]-

552.27152

212.3

[M+Na-2H]-

574.25347

207.0

[M]+

553.27825

217.4

[M]-

553.27935

217.4

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

Vignatic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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