PubChemLite - Oprea1_264641 (C27H30N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=O)C2=NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C(=NC=N4)OC)OC)CN5CCCCC5

InChI

InChI=1S/C27H30N6O5S/c1-18-7-12-22-21(15-18)23(27(34)33(22)17-32-13-5-4-6-14-32)30-19-8-10-20(11-9-19)39(35,36)31-25-24(37-2)26(38-3)29-16-28-25/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,28,29,31)

InChIKey

ASJNRLUBXQWKLV-UHFFFAOYSA-N

Compound name

N-(5,6-dimethoxypyrimidin-4-yl)-4-[[5-methyl-2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]amino]benzenesulfonamide

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]+	551.20708	231.2
[M+Na]+	573.18902	236.7
[M-H]-	549.19252	240.5
[M+NH4]+	568.23362	233.0
[M+K]+	589.16296	230.7
[M+H-H2O]+	533.19706	219.1
[M+HCOO]-	595.19800	241.6
[M+CH3COO]-	609.21365	254.3
[M+Na-2H]-	571.17447	231.2
[M]+	550.19925	234.2
[M]-	550.20035	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.20708

231.2

[M+Na]+

573.18902

236.7

[M-H]-

549.19252

240.5

[M+NH4]+

568.23362

233.0

[M+K]+

589.16296

230.7

[M+H-H2O]+

533.19706

219.1

[M+HCOO]-

595.19800

241.6

[M+CH3COO]-

609.21365

254.3

[M+Na-2H]-

571.17447

231.2

[M]+

550.19925

234.2

[M]-

550.20035

234.2

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

Oprea1_264641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe