PubChemLite - Fibrostatin f (C19H21NO9S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C(=C(C2=O)OC)CO)OC)C(=O)O

InChI

InChI=1S/C19H21NO9S/c1-8(22)20-12(19(26)27)7-30-6-11-13(28-2)4-9-14(16(11)24)15(23)10(5-21)18(29-3)17(9)25/h4,12,21,24H,5-7H2,1-3H3,(H,20,22)(H,26,27)/t12-/m0/s1

InChIKey

PGMKDNCWQLCJOK-LBPRGKRZSA-N

Compound name

(2R)-2-acetamido-3-[[1-hydroxy-7-(hydroxymethyl)-3,6-dimethoxy-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]+	440.10098	193.6
[M+Na]+	462.08292	198.2
[M-H]-	438.08642	193.4
[M+NH4]+	457.12752	201.8
[M+K]+	478.05686	196.2
[M+H-H2O]+	422.09096	186.7
[M+HCOO]-	484.09190	203.2
[M+CH3COO]-	498.10755	229.1
[M+Na-2H]-	460.06837	190.0
[M]+	439.09315	201.3
[M]-	439.09425	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.10098

193.6

[M+Na]+

462.08292

198.2

[M-H]-

438.08642

193.4

[M+NH4]+

457.12752

201.8

[M+K]+

478.05686

196.2

[M+H-H2O]+

422.09096

186.7

[M+HCOO]-

484.09190

203.2

[M+CH3COO]-

498.10755

229.1

[M+Na-2H]-

460.06837

190.0

[M]+

439.09315

201.3

[M]-

439.09425

201.3

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

Fibrostatin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe