PubChemLite - Stk530835 (C23H36N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)CC(CNCCCN(C)C)O

InChI

InChI=1S/C23H36N4O/c1-17-8-9-21-20(14-17)19-6-4-7-22-23(19)27(21)13-12-26(22)16-18(28)15-24-10-5-11-25(2)3/h8-9,14,18,22,24,28H,4-7,10-13,15-16H2,1-3H3

InChIKey

MADDWMBZCFZGJC-UHFFFAOYSA-N

Compound name

1-[3-(dimethylamino)propylamino]-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)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]+	385.29618	196.4
[M+Na]+	407.27812	199.3
[M-H]-	383.28162	197.6
[M+NH4]+	402.32272	209.9
[M+K]+	423.25206	194.2
[M+H-H2O]+	367.28616	186.8
[M+HCOO]-	429.28710	209.3
[M+CH3COO]-	443.30275	231.7
[M+Na-2H]-	405.26357	197.0
[M]+	384.28835	196.9
[M]-	384.28945	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.29618

196.4

[M+Na]+

407.27812

199.3

[M-H]-

383.28162

197.6

[M+NH4]+

402.32272

209.9

[M+K]+

423.25206

194.2

[M+H-H2O]+

367.28616

186.8

[M+HCOO]-

429.28710

209.3

[M+CH3COO]-

443.30275

231.7

[M+Na-2H]-

405.26357

197.0

[M]+

384.28835

196.9

[M]-

384.28945

196.9

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

Stk530835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe