PubChemLite - Antimycin a (C28H40N2O9)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C

InChI

InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

InChIKey

UIFFUZWRFRDZJC-SBOOETFBSA-N

Compound name

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

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]+	549.28068	224.9
[M+Na]+	571.26262	222.8
[M-H]-	547.26612	223.0
[M+NH4]+	566.30722	223.1
[M+K]+	587.23656	221.4
[M+H-H2O]+	531.27066	214.1
[M+HCOO]-	593.27160	223.2
[M+CH3COO]-	607.28725	223.1
[M+Na-2H]-	569.24807	222.7
[M]+	548.27285	222.9
[M]-	548.27395	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.28068

224.9

[M+Na]+

571.26262

222.8

[M-H]-

547.26612

223.0

[M+NH4]+

566.30722

223.1

[M+K]+

587.23656

221.4

[M+H-H2O]+

531.27066

214.1

[M+HCOO]-

593.27160

223.2

[M+CH3COO]-

607.28725

223.1

[M+Na-2H]-

569.24807

222.7

[M]+

548.27285

222.9

[M]-

548.27395

222.9

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

Antimycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe