PubChemLite - Pluracidomycin (C9H11NO10S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C9H11NO10S2/c1-3(20-22(17,18)19)6-4-2-5(21(14,15)16)7(9(12)13)10(4)8(6)11/h3-4,6H,2H2,1H3,(H,12,13)(H,14,15,16)(H,17,18,19)/t3-,4+,6-/m0/s1

InChIKey

KSUVJVOKUIADCL-RPDRRWSUSA-N

Compound name

(5R,6R)-7-oxo-3-sulfo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-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]+	357.98973	167.4
[M+Na]+	379.97167	169.2
[M-H]-	355.97517	164.9
[M+NH4]+	375.01627	171.8
[M+K]+	395.94561	171.1
[M+H-H2O]+	339.97971	157.0
[M+HCOO]-	401.98065	169.4
[M+CH3COO]-	415.99630	203.1
[M+Na-2H]-	377.95712	167.9
[M]+	356.98190	181.0
[M]-	356.98300	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.98973

167.4

[M+Na]+

379.97167

169.2

[M-H]-

355.97517

164.9

[M+NH4]+

375.01627

171.8

[M+K]+

395.94561

171.1

[M+H-H2O]+

339.97971

157.0

[M+HCOO]-

401.98065

169.4

[M+CH3COO]-

415.99630

203.1

[M+Na-2H]-

377.95712

167.9

[M]+

356.98190

181.0

[M]-

356.98300

181.0

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

Pluracidomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe