PubChemLite - Oprea1_495459 (C25H31N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)CC(CNCC5=CC=CC=C5)O

InChI

InChI=1S/C25H31N3O/c1-18-10-11-23-22(14-18)21-8-5-9-24-25(21)28(23)13-12-27(24)17-20(29)16-26-15-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,20,24,26,29H,5,8-9,12-13,15-17H2,1H3

InChIKey

WDIFWXZIXFTCSR-UHFFFAOYSA-N

Compound name

1-(benzylamino)-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]+	390.25398	194.7
[M+Na]+	412.23592	198.7
[M-H]-	388.23942	197.9
[M+NH4]+	407.28052	207.0
[M+K]+	428.20986	191.1
[M+H-H2O]+	372.24396	184.1
[M+HCOO]-	434.24490	206.7
[M+CH3COO]-	448.26055	201.7
[M+Na-2H]-	410.22137	196.4
[M]+	389.24615	192.7
[M]-	389.24725	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.25398

194.7

[M+Na]+

412.23592

198.7

[M-H]-

388.23942

197.9

[M+NH4]+

407.28052

207.0

[M+K]+

428.20986

191.1

[M+H-H2O]+

372.24396

184.1

[M+HCOO]-

434.24490

206.7

[M+CH3COO]-

448.26055

201.7

[M+Na-2H]-

410.22137

196.4

[M]+

389.24615

192.7

[M]-

389.24725

192.7

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

Oprea1_495459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe