PubChemLite - Chembl3544786 (C25H28N2O9)

Structural Information

Molecular Formula

SMILES

CCCCC1(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

InChI

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

InChIKey

SNZHHTBLYLBORW-QAKXDBDYSA-N

Compound name

(2S,3S,4S,5R)-6-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)oxy-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]+	501.18675	214.5
[M+Na]+	523.16869	218.4
[M-H]-	499.17219	220.3
[M+NH4]+	518.21329	217.4
[M+K]+	539.14263	216.2
[M+H-H2O]+	483.17673	205.1
[M+HCOO]-	545.17767	222.5
[M+CH3COO]-	559.19332	234.5
[M+Na-2H]-	521.15414	209.4
[M]+	500.17892	214.3
[M]-	500.18002	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.18675

214.5

[M+Na]+

523.16869

218.4

[M-H]-

499.17219

220.3

[M+NH4]+

518.21329

217.4

[M+K]+

539.14263

216.2

[M+H-H2O]+

483.17673

205.1

[M+HCOO]-

545.17767

222.5

[M+CH3COO]-

559.19332

234.5

[M+Na-2H]-

521.15414

209.4

[M]+

500.17892

214.3

[M]-

500.18002

214.3

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

Chembl3544786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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