Chembl3544827 (C25H28N2O9)

Structural Information

Molecular Formula

SMILES

CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C25H28N2O9/c1-2-3-9-17-22(31)26(14-7-5-4-6-8-14)27(23(17)32)15-10-12-16(13-11-15)35-25-20(30)18(28)19(29)21(36-25)24(33)34/h4-8,10-13,17-21,25,28-30H,2-3,9H2,1H3,(H,33,34)/t17?,18-,19-,20+,21-,25?/m0/s1

InChIKey

FZGHZGJYDHOYCK-DTDSBCHDSA-N

Compound name

(2S,3S,4S,5R)-6-[4-(4-butyl-3,5-dioxo-2-phenylpyrazolidin-1-yl)phenoxy]-3,4,5-trihydroxyoxane-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]+	501.186746	216.1
[M+Na]+	523.168688	219.6
[M-H]-	499.172194	222.0
[M+NH4]+	518.213293	217.1
[M+K]+	539.142628	217.1
[M+H-H2O]+	483.176730	206.1
[M+HCOO]-	545.177671	223.9
[M+CH3COO]-	559.193321	236.5
[M+Na-2H]-	521.154136	208.6
[M]+	500.17892142	215.7
[M]-	500.18001858	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.186746

216.1

[M+Na]+

523.168688

219.6

[M-H]-

499.172194

222.0

[M+NH4]+

518.213293

217.1

[M+K]+

539.142628

217.1

[M+H-H2O]+

483.176730

206.1

[M+HCOO]-

545.177671

223.9

[M+CH3COO]-

559.193321

236.5

[M+Na-2H]-

521.154136

208.6

[M]+

500.17892142

215.7

[M]-

500.18001858

215.7

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

Chembl3544827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe