PubChemLite - Schembl6086822 (C30H26N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CC4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)C(C)C)C

InChI

InChI=1S/C30H26N2O4S/c1-16(2)25-28(35)31-30(36)32(29(25)37-20-12-17(3)11-18(4)13-20)15-19-9-10-23-24(14-19)27(34)22-8-6-5-7-21(22)26(23)33/h5-14,16H,15H2,1-4H3,(H,31,35,36)

InChIKey

IDGZFLUGKQXTIK-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenyl)sulfanyl-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione

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]+	511.16860	226.2
[M+Na]+	533.15054	236.0
[M-H]-	509.15404	233.9
[M+NH4]+	528.19514	231.6
[M+K]+	549.12448	227.4
[M+H-H2O]+	493.15858	214.5
[M+HCOO]-	555.15952	234.8
[M+CH3COO]-	569.17517	233.0
[M+Na-2H]-	531.13599	223.4
[M]+	510.16077	231.2
[M]-	510.16187	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16860

226.2

[M+Na]+

533.15054

236.0

[M-H]-

509.15404

233.9

[M+NH4]+

528.19514

231.6

[M+K]+

549.12448

227.4

[M+H-H2O]+

493.15858

214.5

[M+HCOO]-

555.15952

234.8

[M+CH3COO]-

569.17517

233.0

[M+Na-2H]-

531.13599

223.4

[M]+

510.16077

231.2

[M]-

510.16187

231.2

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

Schembl6086822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe