Furbucillin (C19H24N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=O)C3=CC=CO3

InChI

InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1

InChIKey

FRUAVHAXMXYUGM-NFFDBFGFSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonyloxy)-4-methylpentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	425.137706	200.1
[M+Na]+	447.119648	200.2
[M-H]-	423.123154	204.6
[M+NH4]+	442.164253	205.8
[M+K]+	463.093588	204.1
[M+H-H2O]+	407.127690	190.0
[M+HCOO]-	469.128631	207.7
[M+CH3COO]-	483.144281	227.8
[M+Na-2H]-	445.105096	193.1
[M]+	424.12988142	214.1
[M]-	424.13097858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.137706

200.1

[M+Na]+

447.119648

200.2

[M-H]-

423.123154

204.6

[M+NH4]+

442.164253

205.8

[M+K]+

463.093588

204.1

[M+H-H2O]+

407.127690

190.0

[M+HCOO]-

469.128631

207.7

[M+CH3COO]-

483.144281

227.8

[M+Na-2H]-

445.105096

193.1

[M]+

424.12988142

214.1

[M]-

424.13097858

214.1

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

Furbucillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe