PubChemLite - Chembl42459 (C25H25N3O7S)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4S(=O)(=O)C5=CC=CC=C35)O

InChI

InChI=1S/C25H25N3O7S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(35-21)12-26-24(31)22-15-7-3-5-9-19(15)36(33,34)20-10-6-4-8-16(20)22/h3-10,13,17-18,21-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,18+,21+/m0/s1

InChIKey

VJODWSHHDKRNOJ-WAOWUJCRSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide

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]+	512.14861	216.1
[M+Na]+	534.13055	224.1
[M-H]-	510.13405	223.4
[M+NH4]+	529.17515	222.7
[M+K]+	550.10449	219.4
[M+H-H2O]+	494.13859	207.6
[M+HCOO]-	556.13953	224.3
[M+CH3COO]-	570.15518	223.1
[M+Na-2H]-	532.11600	216.4
[M]+	511.14078	219.9
[M]-	511.14188	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.14861

216.1

[M+Na]+

534.13055

224.1

[M-H]-

510.13405

223.4

[M+NH4]+

529.17515

222.7

[M+K]+

550.10449

219.4

[M+H-H2O]+

494.13859

207.6

[M+HCOO]-

556.13953

224.3

[M+CH3COO]-

570.15518

223.1

[M+Na-2H]-

532.11600

216.4

[M]+

511.14078

219.9

[M]-

511.14188

219.9

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

Chembl42459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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