PubChemLite - Antimycin a3 (C26H36N2O9)

Structural Information

Molecular Formula

SMILES

CCCC[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/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1

InChIKey

PVEVXUMVNWSNIG-PDPGNHKXSA-N

Compound name

[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-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]+	521.24935	224.1
[M+Na]+	543.23129	222.2
[M-H]-	519.23479	222.3
[M+NH4]+	538.27589	222.4
[M+K]+	559.20523	220.7
[M+H-H2O]+	503.23933	213.4
[M+HCOO]-	565.24027	222.5
[M+CH3COO]-	579.25592	222.4
[M+Na-2H]-	541.21674	222.0
[M]+	520.24152	222.2
[M]-	520.24262	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.24935

224.1

[M+Na]+

543.23129

222.2

[M-H]-

519.23479

222.3

[M+NH4]+

538.27589

222.4

[M+K]+

559.20523

220.7

[M+H-H2O]+

503.23933

213.4

[M+HCOO]-

565.24027

222.5

[M+CH3COO]-

579.25592

222.4

[M+Na-2H]-

541.21674

222.0

[M]+

520.24152

222.2

[M]-

520.24262

222.2

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

Antimycin a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe