PubChemLite - Vrc3813 (C24H25FN2O5S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)CCC1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)/C=C/C4=CC=C(C=C4)O)F

InChI

InChI=1S/C24H25FN2O5S/c25-22-13-18(4-7-21(22)17-9-11-33(31)12-10-17)27-15-20(32-24(27)30)14-26-23(29)8-3-16-1-5-19(28)6-2-16/h1-8,13,17,20,28H,9-12,14-15H2,(H,26,29)/b8-3+/t17?,20-,33?/m0/s1

InChIKey

KCEDBAKTNVHBRV-VIRPOZCZSA-N

Compound name

(E)-N-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enamide

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]+	473.15410	211.5
[M+Na]+	495.13604	215.7
[M-H]-	471.13954	220.2
[M+NH4]+	490.18064	217.5
[M+K]+	511.10998	210.1
[M+H-H2O]+	455.14408	201.5
[M+HCOO]-	517.14502	220.9
[M+CH3COO]-	531.16067	232.2
[M+Na-2H]-	493.12149	205.3
[M]+	472.14627	208.7
[M]-	472.14737	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.15410

211.5

[M+Na]+

495.13604

215.7

[M-H]-

471.13954

220.2

[M+NH4]+

490.18064

217.5

[M+K]+

511.10998

210.1

[M+H-H2O]+

455.14408

201.5

[M+HCOO]-

517.14502

220.9

[M+CH3COO]-

531.16067

232.2

[M+Na-2H]-

493.12149

205.3

[M]+

472.14627

208.7

[M]-

472.14737

208.7

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

Vrc3813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe