PubChemLite - 545338-89-4 (C27H37N5O2S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)CC1=CC2=C(C=C1)NC(=C2CCN(C)C)CC3=CC4=C(C=C3)NC=C4CCN(C)C

InChI

InChI=1S/C27H37N5O2S/c1-28-35(33,34)18-20-7-9-26-24(15-20)22(11-13-32(4)5)27(30-26)16-19-6-8-25-23(14-19)21(17-29-25)10-12-31(2)3/h6-9,14-15,17,28-30H,10-13,16,18H2,1-5H3

InChIKey

UVOHQDUMFGSNEJ-UHFFFAOYSA-N

Compound name

1-[3-[2-(dimethylamino)ethyl]-2-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

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]+	496.27406	222.9
[M+Na]+	518.25600	229.7
[M-H]-	494.25950	230.0
[M+NH4]+	513.30060	233.3
[M+K]+	534.22994	223.7
[M+H-H2O]+	478.26404	214.9
[M+HCOO]-	540.26498	239.3
[M+CH3COO]-	554.28063	249.4
[M+Na-2H]-	516.24145	223.2
[M]+	495.26623	231.8
[M]-	495.26733	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.27406

222.9

[M+Na]+

518.25600

229.7

[M-H]-

494.25950

230.0

[M+NH4]+

513.30060

233.3

[M+K]+

534.22994

223.7

[M+H-H2O]+

478.26404

214.9

[M+HCOO]-

540.26498

239.3

[M+CH3COO]-

554.28063

249.4

[M+Na-2H]-

516.24145

223.2

[M]+

495.26623

231.8

[M]-

495.26733

231.8

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

545338-89-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe