PubChemLite - Diaboline (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1[C@H]2[C@H]3[C@H]4C[C@H]5[C@@]2(CCN5CC4=CCO[C@H]3O)C6=CC=CC=C61

InChI

InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14-,17-,18+,19-,20+,21+/m0/s1

InChIKey

QSDMAJZSSDNJPO-YJQMPPAXSA-N

Compound name

1-[(4R,12S,13R,14R,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone

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]+	353.18596	182.9
[M+Na]+	375.16790	189.2
[M-H]-	351.17140	186.7
[M+NH4]+	370.21250	201.3
[M+K]+	391.14184	184.7
[M+H-H2O]+	335.17594	176.2
[M+HCOO]-	397.17688	188.6
[M+CH3COO]-	411.19253	190.9
[M+Na-2H]-	373.15335	183.1
[M]+	352.17813	179.7
[M]-	352.17923	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

182.9

[M+Na]+

375.16790

189.2

[M-H]-

351.17140

186.7

[M+NH4]+

370.21250

201.3

[M+K]+

391.14184

184.7

[M+H-H2O]+

335.17594

176.2

[M+HCOO]-

397.17688

188.6

[M+CH3COO]-

411.19253

190.9

[M+Na-2H]-

373.15335

183.1

[M]+

352.17813

179.7

[M]-

352.17923

179.7

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

Diaboline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe