PubChemLite - 39890-24-9 (C26H33N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35

InChI

InChI=1S/C26H33N3O4/c1-19(2)27-25(30)16-29-13-11-28(12-14-29)15-21-18-32-26(33-21)22-8-4-3-7-20(22)17-31-24-10-6-5-9-23(24)26/h3-10,19,21H,11-18H2,1-2H3,(H,27,30)

InChIKey

KDUQQHWZZIZKTA-UHFFFAOYSA-N

Compound name

N-propan-2-yl-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]acetamide

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]+	452.25438	209.3
[M+Na]+	474.23632	211.6
[M-H]-	450.23982	218.1
[M+NH4]+	469.28092	215.8
[M+K]+	490.21026	212.7
[M+H-H2O]+	434.24436	198.9
[M+HCOO]-	496.24530	216.8
[M+CH3COO]-	510.26095	215.2
[M+Na-2H]-	472.22177	208.9
[M]+	451.24655	204.6
[M]-	451.24765	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.25438

209.3

[M+Na]+

474.23632

211.6

[M-H]-

450.23982

218.1

[M+NH4]+

469.28092

215.8

[M+K]+

490.21026

212.7

[M+H-H2O]+

434.24436

198.9

[M+HCOO]-

496.24530

216.8

[M+CH3COO]-

510.26095

215.2

[M+Na-2H]-

472.22177

208.9

[M]+

451.24655

204.6

[M]-

451.24765

204.6

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

39890-24-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe