PubChemLite - Nsc688304 (C23H27ClN4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC(C4=C3C=C(C=C4)NCCN)CCl)OC)OC

InChI

InChI=1S/C23H27ClN4O4/c1-30-19-9-13-8-17(27-20(13)22(32-3)21(19)31-2)23(29)28-12-14(11-24)16-5-4-15(10-18(16)28)26-7-6-25/h4-5,8-10,14,26-27H,6-7,11-12,25H2,1-3H3

InChIKey

WYNJBJVUQJQDFP-UHFFFAOYSA-N

Compound name

[6-(2-aminoethylamino)-3-(chloromethyl)-2,3-dihydroindol-1-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]+	459.17938	209.8
[M+Na]+	481.16132	218.4
[M-H]-	457.16482	215.2
[M+NH4]+	476.20592	221.4
[M+K]+	497.13526	212.2
[M+H-H2O]+	441.16936	201.9
[M+HCOO]-	503.17030	224.5
[M+CH3COO]-	517.18595	236.6
[M+Na-2H]-	479.14677	207.5
[M]+	458.17155	217.4
[M]-	458.17265	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17938

209.8

[M+Na]+

481.16132

218.4

[M-H]-

457.16482

215.2

[M+NH4]+

476.20592

221.4

[M+K]+

497.13526

212.2

[M+H-H2O]+

441.16936

201.9

[M+HCOO]-

503.17030

224.5

[M+CH3COO]-

517.18595

236.6

[M+Na-2H]-

479.14677

207.5

[M]+

458.17155

217.4

[M]-

458.17265

217.4

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

Nsc688304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe