PubChemLite - Antimycin a4 (C25H34N2O9)

Structural Information

Molecular Formula

SMILES

CCCCC1C(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/C25H34N2O9/c1-5-7-10-17-22(36-19(29)9-6-2)15(4)35-25(33)20(14(3)34-24(17)32)27-23(31)16-11-8-12-18(21(16)30)26-13-28/h8,11-15,17,20,22,30H,5-7,9-10H2,1-4H3,(H,26,28)(H,27,31)

InChIKey

GYANSQKXOLFAFP-UHFFFAOYSA-N

Compound name

[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-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]+	507.23372	222.7
[M+Na]+	529.21566	220.8
[M-H]-	505.21916	220.9
[M+NH4]+	524.26026	221.0
[M+K]+	545.18960	219.4
[M+H-H2O]+	489.22370	212.0
[M+HCOO]-	551.22464	221.1
[M+CH3COO]-	565.24029	221.1
[M+Na-2H]-	527.20111	220.8
[M]+	506.22589	220.9
[M]-	506.22699	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23372

222.7

[M+Na]+

529.21566

220.8

[M-H]-

505.21916

220.9

[M+NH4]+

524.26026

221.0

[M+K]+

545.18960

219.4

[M+H-H2O]+

489.22370

212.0

[M+HCOO]-

551.22464

221.1

[M+CH3COO]-

565.24029

221.1

[M+Na-2H]-

527.20111

220.8

[M]+

506.22589

220.9

[M]-

506.22699

220.9

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

Antimycin a4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe