PubChemLite - 896844-88-5 (C24H26N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(CC2=C3C4=C(C(=NC=N4)N(CCO)CC5=CC=CC=C5)OC3=N1)(C)C

InChI

InChI=1S/C24H26N4O3/c1-15-18-13-30-24(2,3)11-17(18)19-20-21(31-23(19)27-15)22(26-14-25-20)28(9-10-29)12-16-7-5-4-6-8-16/h4-8,14,29H,9-13H2,1-3H3

InChIKey

LUWNKIRVLPTBAU-UHFFFAOYSA-N

Compound name

2-[benzyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)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]+	419.20778	203.4
[M+Na]+	441.18972	212.6
[M-H]-	417.19322	210.3
[M+NH4]+	436.23432	213.1
[M+K]+	457.16366	208.9
[M+H-H2O]+	401.19776	191.6
[M+HCOO]-	463.19870	216.9
[M+CH3COO]-	477.21435	212.2
[M+Na-2H]-	439.17517	207.9
[M]+	418.19995	208.9
[M]-	418.20105	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20778

203.4

[M+Na]+

441.18972

212.6

[M-H]-

417.19322

210.3

[M+NH4]+

436.23432

213.1

[M+K]+

457.16366

208.9

[M+H-H2O]+

401.19776

191.6

[M+HCOO]-

463.19870

216.9

[M+CH3COO]-

477.21435

212.2

[M+Na-2H]-

439.17517

207.9

[M]+

418.19995

208.9

[M]-

418.20105

208.9

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

896844-88-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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