PubChemLite - 2-furyl{4-[2-hydroxy-3-(8-methyl-1,2,3a,4,5,6-hexahydro-3h-pyrazino[3,2,1-jk]carbazol-3-yl)propyl]piperazino}methanone (C27H34N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)CC(CN5CCN(CC5)C(=O)C6=CC=CO6)O

InChI

InChI=1S/C27H34N4O3/c1-19-7-8-23-22(16-19)21-4-2-5-24-26(21)31(23)14-13-30(24)18-20(32)17-28-9-11-29(12-10-28)27(33)25-6-3-15-34-25/h3,6-8,15-16,20,24,32H,2,4-5,9-14,17-18H2,1H3

InChIKey

MFVKDNKNTHGWSQ-UHFFFAOYSA-N

Compound name

furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-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]+	463.27038	211.6
[M+Na]+	485.25232	214.0
[M-H]-	461.25582	215.9
[M+NH4]+	480.29692	218.1
[M+K]+	501.22626	208.6
[M+H-H2O]+	445.26036	200.1
[M+HCOO]-	507.26130	215.5
[M+CH3COO]-	521.27695	216.2
[M+Na-2H]-	483.23777	205.4
[M]+	462.26255	208.3
[M]-	462.26365	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.27038

211.6

[M+Na]+

485.25232

214.0

[M-H]-

461.25582

215.9

[M+NH4]+

480.29692

218.1

[M+K]+

501.22626

208.6

[M+H-H2O]+

445.26036

200.1

[M+HCOO]-

507.26130

215.5

[M+CH3COO]-

521.27695

216.2

[M+Na-2H]-

483.23777

205.4

[M]+

462.26255

208.3

[M]-

462.26365

208.3

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

2-furyl{4-[2-hydroxy-3-(8-methyl-1,2,3a,4,5,6-hexahydro-3h-pyrazino[3,2,1-jk]carbazol-3-yl)propyl]piperazino}methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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