5h-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinoline, 2-propanol deriv., trimaleate (C22H27N5O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC(CNC1=NC=CC2=C(C3=C(C=C21)C4=C(N3)C=CN=C4)C)O

InChI

InChI=1S/C22H27N5O/c1-4-27(5-2)13-15(28)11-25-22-18-10-17-19-12-23-8-7-20(19)26-21(17)14(3)16(18)6-9-24-22/h6-10,12,15,26,28H,4-5,11,13H2,1-3H3,(H,24,25)

InChIKey

ZAMYMBBINBOWQT-UHFFFAOYSA-N

Compound name

1-(diethylamino)-3-[(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)amino]propan-2-ol

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]+	378.228836	191.7
[M+Na]+	400.210778	199.8
[M-H]-	376.214284	193.5
[M+NH4]+	395.255383	203.6
[M+K]+	416.184718	193.0
[M+H-H2O]+	360.218820	182.0
[M+HCOO]-	422.219761	209.4
[M+CH3COO]-	436.235411	200.4
[M+Na-2H]-	398.196226	197.3
[M]+	377.22101142	196.1
[M]-	377.22210858	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.228836

191.7

[M+Na]+

400.210778

199.8

[M-H]-

376.214284

193.5

[M+NH4]+

395.255383

203.6

[M+K]+

416.184718

193.0

[M+H-H2O]+

360.218820

182.0

[M+HCOO]-

422.219761

209.4

[M+CH3COO]-

436.235411

200.4

[M+Na-2H]-

398.196226

197.3

[M]+

377.22101142

196.1

[M]-

377.22210858

196.1

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

5h-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinoline, 2-propanol deriv., trimaleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe