PubChemLite - Ws 43708a dihydrochloride hydrate (C23H28N4O8)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)NC(C(=O)NC(C(C2=C(C=CC(=C2)C3=CC1=C(C=C3)O)O)O)C(=O)O)CC(CN)O)N

InChI

InChI=1S/C23H28N4O8/c24-9-13(28)8-16-22(33)27-19(23(34)35)20(31)14-6-11(2-4-18(14)30)10-1-3-17(29)12(5-10)7-15(25)21(32)26-16/h1-6,13,15-16,19-20,28-31H,7-9,24-25H2,(H,26,32)(H,27,33)(H,34,35)

InChIKey

WLDNIJQYEWSPFC-UHFFFAOYSA-N

Compound name

14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-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]+	489.19798	216.0
[M+Na]+	511.17992	219.0
[M-H]-	487.18342	205.7
[M+NH4]+	506.22452	215.4
[M+K]+	527.15386	215.8
[M+H-H2O]+	471.18796	213.4
[M+HCOO]-	533.18890	216.4
[M+CH3COO]-	547.20455	232.9
[M+Na-2H]-	509.16537	240.1
[M]+	488.19015	206.6
[M]-	488.19125	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.19798

216.0

[M+Na]+

511.17992

219.0

[M-H]-

487.18342

205.7

[M+NH4]+

506.22452

215.4

[M+K]+

527.15386

215.8

[M+H-H2O]+

471.18796

213.4

[M+HCOO]-

533.18890

216.4

[M+CH3COO]-

547.20455

232.9

[M+Na-2H]-

509.16537

240.1

[M]+

488.19015

206.6

[M]-

488.19125

206.6

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

Ws 43708a dihydrochloride hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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