Neb3etq3ze (C26H29N3O3)

Structural Information

Molecular Formula

SMILES

C=CCC1=C(C=CC2=C1CN3[C@H](C2)C(=O)N(CC3=O)C4CCCC4)OCC5=CC=CC=N5

InChI

InChI=1S/C26H29N3O3/c1-2-7-21-22-15-29-23(26(31)28(16-25(29)30)20-9-3-4-10-20)14-18(22)11-12-24(21)32-17-19-8-5-6-13-27-19/h2,5-6,8,11-13,20,23H,1,3-4,7,9-10,14-17H2/t23-/m1/s1

InChIKey

KICURYBWZNZMHQ-HSZRJFAPSA-N

Compound name

(11aR)-2-cyclopentyl-7-prop-2-enyl-8-(pyridin-2-ylmethoxy)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione

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]+	432.228176	209.0
[M+Na]+	454.210118	213.4
[M-H]-	430.213624	214.6
[M+NH4]+	449.254723	217.2
[M+K]+	470.184058	205.7
[M+H-H2O]+	414.218160	196.3
[M+HCOO]-	476.219101	218.6
[M+CH3COO]-	490.234751	215.0
[M+Na-2H]-	452.195566	205.1
[M]+	431.22035142	204.6
[M]-	431.22144858	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.228176

209.0

[M+Na]+

454.210118

213.4

[M-H]-

430.213624

214.6

[M+NH4]+

449.254723

217.2

[M+K]+

470.184058

205.7

[M+H-H2O]+

414.218160

196.3

[M+HCOO]-

476.219101

218.6

[M+CH3COO]-

490.234751

215.0

[M+Na-2H]-

452.195566

205.1

[M]+

431.22035142

204.6

[M]-

431.22144858

204.6

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

Neb3etq3ze

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe