PubChemLite - Vignatic acid b (C27H41N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C(=O)NC(CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC(C)C)O)C(C)C)C(=O)O

InChI

InChI=1S/C27H41N3O7/c1-14(2)11-19-24(32)29-20(27(35)36)13-17-7-9-18(10-8-17)37-23(16(5)6)22(26(34)28-19)30-25(33)21(31)12-15(3)4/h7-10,14-16,19-23,31H,11-13H2,1-6H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36)

InChIKey

OPWAZQSWJQLOAK-UHFFFAOYSA-N

Compound name

4-[(2-hydroxy-4-methylpentanoyl)amino]-7-(2-methylpropyl)-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]+	520.30171	217.3
[M+Na]+	542.28365	218.0
[M+NH4]+	537.32825	217.2
[M+K]+	558.25759	217.0
[M-H]-	518.28715	206.0
[M+Na-2H]-	540.26910	200.2
[M]+	519.29388	212.8
[M]-	519.29498	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.30171

217.3

[M+Na]+

542.28365

218.0

[M+NH4]+

537.32825

217.2

[M+K]+

558.25759

217.0

[M-H]-

518.28715

206.0

[M+Na-2H]-

540.26910

200.2

[M]+

519.29388

212.8

[M]-

519.29498

212.8

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

Vignatic acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe