PubChemLite - Brn 5661405 (C27H36N6O)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CN=C(C2=CC3=C1NC4=C3C=C(C=C4)OC)NCCCN5CCN(CC5)CCCN

InChI

InChI=1S/C27H36N6O/c1-19-21-7-10-30-27(29-9-4-12-33-15-13-32(14-16-33)11-3-8-28)24(21)18-23-22-17-20(34-2)5-6-25(22)31-26(19)23/h5-7,10,17-18,31H,3-4,8-9,11-16,28H2,1-2H3,(H,29,30)

InChIKey

RSNZOPVOLKGKOR-UHFFFAOYSA-N

Compound name

N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-amine

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]+	461.30235	214.3
[M+Na]+	483.28429	220.6
[M-H]-	459.28779	216.2
[M+NH4]+	478.32889	220.8
[M+K]+	499.25823	211.2
[M+H-H2O]+	443.29233	201.9
[M+HCOO]-	505.29327	227.0
[M+CH3COO]-	519.30892	219.8
[M+Na-2H]-	481.26974	216.3
[M]+	460.29452	214.9
[M]-	460.29562	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30235

214.3

[M+Na]+

483.28429

220.6

[M-H]-

459.28779

216.2

[M+NH4]+

478.32889

220.8

[M+K]+

499.25823

211.2

[M+H-H2O]+

443.29233

201.9

[M+HCOO]-

505.29327

227.0

[M+CH3COO]-

519.30892

219.8

[M+Na-2H]-

481.26974

216.3

[M]+

460.29452

214.9

[M]-

460.29562

214.9

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

Brn 5661405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe