PubChemLite - Nsc349444 (C21H28N2O5)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2NC3(C1)C(OC4C3OC(O4)(C)C)C5COC(O5)(C)C

InChI

InChI=1S/C21H28N2O5/c1-12-10-21(23-14-9-7-6-8-13(14)22-12)16(15-11-24-19(2,3)26-15)25-18-17(21)27-20(4,5)28-18/h6-9,15-18,23H,10-11H2,1-5H3

InChIKey

KTWGWBRUDDDKJL-UHFFFAOYSA-N

Compound name

5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2',4-trimethylspiro[1,3-dihydro-1,5-benzodiazepine-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]

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]+	389.20711	186.1
[M+Na]+	411.18905	194.4
[M-H]-	387.19255	197.0
[M+NH4]+	406.23365	200.0
[M+K]+	427.16299	195.0
[M+H-H2O]+	371.19709	181.1
[M+HCOO]-	433.19803	194.2
[M+CH3COO]-	447.21368	195.8
[M+Na-2H]-	409.17450	185.4
[M]+	388.19928	186.4
[M]-	388.20038	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.20711

186.1

[M+Na]+

411.18905

194.4

[M-H]-

387.19255

197.0

[M+NH4]+

406.23365

200.0

[M+K]+

427.16299

195.0

[M+H-H2O]+

371.19709

181.1

[M+HCOO]-

433.19803

194.2

[M+CH3COO]-

447.21368

195.8

[M+Na-2H]-

409.17450

185.4

[M]+

388.19928

186.4

[M]-

388.20038

186.4

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

Nsc349444

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe