PubChemLite - Chembl104823 (C42H28N4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC(=CC=C4)N=[N+](C5=CC=CC(=C5)C(=O)C6=CC=C(C=C6)CC7=NC8=C(C(=CS8)C)C(=O)O7)[O-]

InChI

InChI=1S/C42H28N4O7S2/c1-23-21-54-39-35(23)41(49)52-33(43-39)17-25-9-13-27(14-10-25)37(47)29-5-3-7-31(19-29)45-46(51)32-8-4-6-30(20-32)38(48)28-15-11-26(12-16-28)18-34-44-40-36(42(50)53-34)24(2)22-55-40/h3-16,19-22H,17-18H2,1-2H3

InChIKey

OORGGNYDIUQRDG-UHFFFAOYSA-N

Compound name

[3-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]-[3-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]phenyl]imino-oxidoazanium

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]+	765.14723	277.9
[M+Na]+	787.12917	282.7
[M-H]-	763.13267	297.7
[M+NH4]+	782.17377	272.5
[M+K]+	803.10311	275.5
[M+H-H2O]+	747.13721	270.7
[M+HCOO]-	809.13815	288.4
[M+CH3COO]-	823.15380	280.9
[M+Na-2H]-	785.11462	278.1
[M]+	764.13940	285.7
[M]-	764.14050	285.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.14723

277.9

[M+Na]+

787.12917

282.7

[M-H]-

763.13267

297.7

[M+NH4]+

782.17377

272.5

[M+K]+

803.10311

275.5

[M+H-H2O]+

747.13721

270.7

[M+HCOO]-

809.13815

288.4

[M+CH3COO]-

823.15380

280.9

[M+Na-2H]-

785.11462

278.1

[M]+

764.13940

285.7

[M]-

764.14050

285.7

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

Chembl104823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe