PubChemLite - Dtxsid10888391 (C24H17N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)N=C4C5=C6C(=C(C=C5)NCCO)C=CC=C6C(=O)N4C3=CC=C2

InChI

InChI=1S/C24H17N3O2/c28-13-12-25-18-11-10-16-22-15(18)6-3-7-17(22)24(29)27-20-9-2-5-14-4-1-8-19(21(14)20)26-23(16)27/h1-11,25,28H,12-13H2

InChIKey

CHYUUFUONIQRJB-UHFFFAOYSA-N

Compound name

9-(2-hydroxyethylamino)-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one

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]+	380.13936	188.2
[M+Na]+	402.12130	199.1
[M-H]-	378.12480	191.6
[M+NH4]+	397.16590	201.3
[M+K]+	418.09524	190.7
[M+H-H2O]+	362.12934	176.0
[M+HCOO]-	424.13028	203.8
[M+CH3COO]-	438.14593	197.4
[M+Na-2H]-	400.10675	200.5
[M]+	379.13153	193.7
[M]-	379.13263	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.13936

188.2

[M+Na]+

402.12130

199.1

[M-H]-

378.12480

191.6

[M+NH4]+

397.16590

201.3

[M+K]+

418.09524

190.7

[M+H-H2O]+

362.12934

176.0

[M+HCOO]-

424.13028

203.8

[M+CH3COO]-

438.14593

197.4

[M+Na-2H]-

400.10675

200.5

[M]+

379.13153

193.7

[M]-

379.13263

193.7

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

Dtxsid10888391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe