PubChemLite - Chembl288569 (C25H25N3O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4SC5=CC=CC=C35)O

InChI

InChI=1S/C25H25N3O5S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(33-21)12-26-24(31)22-15-7-3-5-9-19(15)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

XRSVPLTUJLPMIG-WAOWUJCRSA-N

Compound name

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-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]+	480.15878	211.1
[M+Na]+	502.14072	217.9
[M-H]-	478.14422	218.0
[M+NH4]+	497.18532	217.3
[M+K]+	518.11466	212.0
[M+H-H2O]+	462.14876	202.4
[M+HCOO]-	524.14970	219.1
[M+CH3COO]-	538.16535	217.9
[M+Na-2H]-	500.12617	209.8
[M]+	479.15095	212.6
[M]-	479.15205	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15878

211.1

[M+Na]+

502.14072

217.9

[M-H]-

478.14422

218.0

[M+NH4]+

497.18532

217.3

[M+K]+

518.11466

212.0

[M+H-H2O]+

462.14876

202.4

[M+HCOO]-

524.14970

219.1

[M+CH3COO]-

538.16535

217.9

[M+Na-2H]-

500.12617

209.8

[M]+

479.15095

212.6

[M]-

479.15205

212.6

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

Chembl288569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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