PubChemLite - Fibrostatin b (C19H21NO8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC)OC

InChI

InChI=1S/C19H21NO8S/c1-8-15(22)14-10(17(24)18(8)28-4)5-13(27-3)11(16(14)23)6-29-7-12(19(25)26)20-9(2)21/h5,12,23H,6-7H2,1-4H3,(H,20,21)(H,25,26)/t12-/m0/s1

InChIKey

DGYGIAQKHJSFNM-LBPRGKRZSA-N

Compound name

(2R)-2-acetamido-3-[(1-hydroxy-3,6-dimethoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic 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]+	424.10608	191.3
[M+Na]+	446.08802	196.9
[M-H]-	422.09152	192.7
[M+NH4]+	441.13262	201.2
[M+K]+	462.06196	194.7
[M+H-H2O]+	406.09606	184.5
[M+HCOO]-	468.09700	202.3
[M+CH3COO]-	482.11265	228.6
[M+Na-2H]-	444.07347	187.7
[M]+	423.09825	199.4
[M]-	423.09935	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.10608

191.3

[M+Na]+

446.08802

196.9

[M-H]-

422.09152

192.7

[M+NH4]+

441.13262

201.2

[M+K]+

462.06196

194.7

[M+H-H2O]+

406.09606

184.5

[M+HCOO]-

468.09700

202.3

[M+CH3COO]-

482.11265

228.6

[M+Na-2H]-

444.07347

187.7

[M]+

423.09825

199.4

[M]-

423.09935

199.4

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

Fibrostatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe