PubChemLite - Antimycin a2 (C27H38N2O9)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC

InChI

InChI=1S/C27H38N2O9/c1-5-7-8-9-12-19-24(38-21(31)11-6-2)17(4)37-27(35)22(16(3)36-26(19)34)29-25(33)18-13-10-14-20(23(18)32)28-15-30/h10,13-17,19,22,24,32H,5-9,11-12H2,1-4H3,(H,28,30)(H,29,33)

InChIKey

LYDAGTPXPZARPR-UHFFFAOYSA-N

Compound name

[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate

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]+	535.26503	223.5
[M+Na]+	557.24697	221.5
[M-H]-	533.25047	221.7
[M+NH4]+	552.29157	221.8
[M+K]+	573.22091	220.1
[M+H-H2O]+	517.25501	212.8
[M+HCOO]-	579.25595	221.8
[M+CH3COO]-	593.27160	221.8
[M+Na-2H]-	555.23242	221.4
[M]+	534.25720	221.6
[M]-	534.25830	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.26503

223.5

[M+Na]+

557.24697

221.5

[M-H]-

533.25047

221.7

[M+NH4]+

552.29157

221.8

[M+K]+

573.22091

220.1

[M+H-H2O]+

517.25501

212.8

[M+HCOO]-

579.25595

221.8

[M+CH3COO]-

593.27160

221.8

[M+Na-2H]-

555.23242

221.4

[M]+

534.25720

221.6

[M]-

534.25830

221.6

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

Antimycin a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe