Chembl3544842 (C25H30N2O10)

Structural Information

Molecular Formula

SMILES

CC(CCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)O)O)O)O)O

InChI

InChI=1S/C25H30N2O10/c1-14(28)12-13-25(37-22-19(31)17(29)18(30)20(36-22)21(32)33)23(34)26(15-8-4-2-5-9-15)27(24(25)35)16-10-6-3-7-11-16/h2-11,14,17-22,28-33H,12-13H2,1H3/t14?,17-,18-,19+,20-,22?/m0/s1

InChIKey

QTAROIGQPRBGAX-QVKBUXFFSA-N

Compound name

4-[(3R,4S,5S,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione

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]+	519.197336	217.0
[M+Na]+	541.179278	218.9
[M-H]-	517.182784	220.2
[M+NH4]+	536.223883	217.6
[M+K]+	557.153218	217.9
[M+H-H2O]+	501.187320	208.3
[M+HCOO]-	563.188261	220.9
[M+CH3COO]-	577.203911	235.3
[M+Na-2H]-	539.164726	210.6
[M]+	518.18951142	215.0
[M]-	518.19060858	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.197336

217.0

[M+Na]+

541.179278

218.9

[M-H]-

517.182784

220.2

[M+NH4]+

536.223883

217.6

[M+K]+

557.153218

217.9

[M+H-H2O]+

501.187320

208.3

[M+HCOO]-

563.188261

220.9

[M+CH3COO]-

577.203911

235.3

[M+Na-2H]-

539.164726

210.6

[M]+

518.18951142

215.0

[M]-

518.19060858

215.0

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

Chembl3544842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe