PubChemLite - 581106-09-4 (C24H28N4O8S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C2=C(C=C1C)N=C(N(C2=O)C3=CC=CC=C3S(=O)(=O)NC)COC(=O)NCCO)C

InChI

InChI=1S/C24H28N4O8S/c1-5-35-23(31)20-14(2)12-16-21(15(20)3)22(30)28(19(27-16)13-36-24(32)26-10-11-29)17-8-6-7-9-18(17)37(33,34)25-4/h6-9,12,25,29H,5,10-11,13H2,1-4H3,(H,26,32)

InChIKey

PMBUDILHPXTDNY-UHFFFAOYSA-N

Compound name

ethyl 2-(2-hydroxyethylcarbamoyloxymethyl)-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate

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]+	533.17008	223.1
[M+Na]+	555.15202	232.1
[M+NH4]+	550.19662	223.9
[M+K]+	571.12596	227.7
[M-H]-	531.15552	222.7
[M+Na-2H]-	553.13747	225.3
[M]+	532.16225	224.2
[M]-	532.16335	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17008

223.1

[M+Na]+

555.15202

232.1

[M+NH4]+

550.19662

223.9

[M+K]+

571.12596

227.7

[M-H]-

531.15552

222.7

[M+Na-2H]-

553.13747

225.3

[M]+

532.16225

224.2

[M]-

532.16335

224.2

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

581106-09-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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