PubChemLite - 1,3-propanediamine, n-(3-aminopropyl)-n-ethyl-n'-(6-methyl-5h-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)-, dihydrate (C23H30N6)

Structural Information

Molecular Formula

SMILES

CCN(CCCN)CCCNC1=NC=CC2=C(C3=C(C=C21)C4=C(N3)C=CN=C4)C

InChI

InChI=1S/C23H30N6/c1-3-29(12-4-8-24)13-5-9-26-23-19-14-18-20-15-25-10-7-21(20)28-22(18)16(2)17(19)6-11-27-23/h6-7,10-11,14-15,28H,3-5,8-9,12-13,24H2,1-2H3,(H,26,27)

InChIKey

DXANCDPDHOAWPX-UHFFFAOYSA-N

Compound name

N'-ethyl-N'-[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]propyl]propane-1,3-diamine

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]+	391.26048	194.5
[M+Na]+	413.24242	202.3
[M-H]-	389.24592	196.8
[M+NH4]+	408.28702	206.2
[M+K]+	429.21636	194.7
[M+H-H2O]+	373.25046	184.0
[M+HCOO]-	435.25140	214.7
[M+CH3COO]-	449.26705	203.0
[M+Na-2H]-	411.22787	200.9
[M]+	390.25265	198.7
[M]-	390.25375	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.26048

194.5

[M+Na]+

413.24242

202.3

[M-H]-

389.24592

196.8

[M+NH4]+

408.28702

206.2

[M+K]+

429.21636

194.7

[M+H-H2O]+

373.25046

184.0

[M+HCOO]-

435.25140

214.7

[M+CH3COO]-

449.26705

203.0

[M+Na-2H]-

411.22787

200.9

[M]+

390.25265

198.7

[M]-

390.25375

198.7

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

1,3-propanediamine, n-(3-aminopropyl)-n-ethyl-n'-(6-methyl-5h-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)-, dihydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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