PubChemLite - Dtxsid70888534 (C22H17NO5)

Structural Information

Molecular Formula

SMILES

CC(CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C(O4)C=CC(=C5)OC)C1=O)O

InChI

InChI=1S/C22H17NO5/c1-11(24)10-23-21(25)14-5-4-13-16-9-12(27-2)3-7-17(16)28-18-8-6-15(22(23)26)19(14)20(13)18/h3-9,11,24H,10H2,1-2H3

InChIKey

WAFXHZYMBOUWSM-UHFFFAOYSA-N

Compound name

14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-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]+	376.11798	188.2
[M+Na]+	398.09992	200.3
[M-H]-	374.10342	193.5
[M+NH4]+	393.14452	201.5
[M+K]+	414.07386	196.5
[M+H-H2O]+	358.10796	177.8
[M+HCOO]-	420.10890	204.0
[M+CH3COO]-	434.12455	199.1
[M+Na-2H]-	396.08537	196.8
[M]+	375.11015	198.8
[M]-	375.11125	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.11798

188.2

[M+Na]+

398.09992

200.3

[M-H]-

374.10342

193.5

[M+NH4]+

393.14452

201.5

[M+K]+

414.07386

196.5

[M+H-H2O]+

358.10796

177.8

[M+HCOO]-

420.10890

204.0

[M+CH3COO]-

434.12455

199.1

[M+Na-2H]-

396.08537

196.8

[M]+

375.11015

198.8

[M]-

375.11125

198.8

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

Dtxsid70888534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe