PubChemLite - 83948-03-2 (C22H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CN=C(C2=CC3=C1NC4=C3C=NC=C4)NCCCN(CCO)CCO

InChI

InChI=1S/C22H27N5O2/c1-15-16-3-7-25-22(24-5-2-8-27(9-11-28)10-12-29)18(16)13-17-19-14-23-6-4-20(19)26-21(15)17/h3-4,6-7,13-14,26,28-29H,2,5,8-12H2,1H3,(H,24,25)

InChIKey

PFEOFMHSVQDDNO-UHFFFAOYSA-N

Compound name

2-[2-hydroxyethyl-[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]amino]ethanol

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]+	394.22374	196.4
[M+Na]+	416.20568	209.2
[M+NH4]+	411.25028	202.5
[M+K]+	432.17962	203.2
[M-H]-	392.20918	198.5
[M+Na-2H]-	414.19113	200.4
[M]+	393.21591	198.7
[M]-	393.21701	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.22374

196.4

[M+Na]+

416.20568

209.2

[M+NH4]+

411.25028

202.5

[M+K]+

432.17962

203.2

[M-H]-

392.20918

198.5

[M+Na-2H]-

414.19113

200.4

[M]+

393.21591

198.7

[M]-

393.21701

198.7

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

83948-03-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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