PubChemLite - Nsc691242 (C27H28ClN3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC2=C(C(CN2C(=O)C3=CC4=CC(=C(C(=C4N3)OC)OC)OC)CCl)C5=CC=CC=C51

InChI

InChI=1S/C27H28ClN3O4/c1-30(2)20-12-21-23(18-9-7-6-8-17(18)20)16(13-28)14-31(21)27(32)19-10-15-11-22(33-3)25(34-4)26(35-5)24(15)29-19/h6-12,16,29H,13-14H2,1-5H3

InChIKey

JYLCAMDFFFVDAY-UHFFFAOYSA-N

Compound name

[1-(chloromethyl)-5-(dimethylamino)-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone

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]+	494.18410	221.7
[M+Na]+	516.16604	231.3
[M-H]-	492.16954	229.8
[M+NH4]+	511.21064	233.8
[M+K]+	532.13998	225.5
[M+H-H2O]+	476.17408	213.2
[M+HCOO]-	538.17502	234.4
[M+CH3COO]-	552.19067	230.4
[M+Na-2H]-	514.15149	218.3
[M]+	493.17627	232.3
[M]-	493.17737	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.18410

221.7

[M+Na]+

516.16604

231.3

[M-H]-

492.16954

229.8

[M+NH4]+

511.21064

233.8

[M+K]+

532.13998

225.5

[M+H-H2O]+

476.17408

213.2

[M+HCOO]-

538.17502

234.4

[M+CH3COO]-

552.19067

230.4

[M+Na-2H]-

514.15149

218.3

[M]+

493.17627

232.3

[M]-

493.17737

232.3

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

Nsc691242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe