PubChemLite - Tagetitoxin (C11H17N2O11PS)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N

InChI

InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1

InChIKey

UVAAUIDYGIWLMB-HGNFPZBQSA-N

Compound name

(1R,4R,5R,6R,7S,8R)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-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]+	417.03633	174.3
[M+Na]+	439.01827	175.8
[M-H]-	415.02177	168.3
[M+NH4]+	434.06287	184.6
[M+K]+	454.99221	178.9
[M+H-H2O]+	399.02631	169.8
[M+HCOO]-	461.02725	182.1
[M+CH3COO]-	475.04290	219.6
[M+Na-2H]-	437.00372	178.1
[M]+	416.02850	175.4
[M]-	416.02960	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.03633

174.3

[M+Na]+

439.01827

175.8

[M-H]-

415.02177

168.3

[M+NH4]+

434.06287

184.6

[M+K]+

454.99221

178.9

[M+H-H2O]+

399.02631

169.8

[M+HCOO]-

461.02725

182.1

[M+CH3COO]-

475.04290

219.6

[M+Na-2H]-

437.00372

178.1

[M]+

416.02850

175.4

[M]-

416.02960

175.4

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

Tagetitoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe