PubChemLite - Fibrostatin d (C18H19NO8S)

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)O)OC

InChI

InChI=1S/C18H19NO8S/c1-7-14(22)13-9(16(24)17(7)27-3)4-12(21)10(15(13)23)5-28-6-11(18(25)26)19-8(2)20/h4,11,21,23H,5-6H2,1-3H3,(H,19,20)(H,25,26)/t11-/m0/s1

InChIKey

UJIIOEFFGQEVBT-NSHDSACASA-N

Compound name

(2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-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]+	410.09041	187.2
[M+Na]+	432.07235	192.7
[M-H]-	408.07585	187.4
[M+NH4]+	427.11695	196.9
[M+K]+	448.04629	190.0
[M+H-H2O]+	392.08039	180.8
[M+HCOO]-	454.08133	197.0
[M+CH3COO]-	468.09698	223.8
[M+Na-2H]-	430.05780	183.6
[M]+	409.08258	193.2
[M]-	409.08368	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.09041

187.2

[M+Na]+

432.07235

192.7

[M-H]-

408.07585

187.4

[M+NH4]+

427.11695

196.9

[M+K]+

448.04629

190.0

[M+H-H2O]+

392.08039

180.8

[M+HCOO]-

454.08133

197.0

[M+CH3COO]-

468.09698

223.8

[M+Na-2H]-

430.05780

183.6

[M]+

409.08258

193.2

[M]-

409.08368

193.2

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

Fibrostatin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe