PubChemLite - Chembl3105821 (C23H23NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@@H]4CC[C@H]([C@]3(C5=CC=CC=C5OC)O)O4)OC

InChI

InChI=1S/C23H23NO5/c1-12-22(28-3)21(25)20-15(24-12)9-8-14-19(20)17-10-11-18(29-17)23(14,26)13-6-4-5-7-16(13)27-2/h4-9,17-18,26H,10-11H2,1-3H3,(H,24,25)/t17-,18+,23+/m0/s1

InChIKey

VTNKIOPLJCPQRL-YZZKKUAISA-N

Compound name

(1S,12S,13R)-12-hydroxy-5-methoxy-12-(2-methoxyphenyl)-6-methyl-16-oxa-7-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one

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]+	394.16490	192.6
[M+Na]+	416.14684	202.2
[M-H]-	392.15034	197.9
[M+NH4]+	411.19144	207.5
[M+K]+	432.12078	197.5
[M+H-H2O]+	376.15488	184.2
[M+HCOO]-	438.15582	204.4
[M+CH3COO]-	452.17147	202.1
[M+Na-2H]-	414.13229	195.9
[M]+	393.15707	196.3
[M]-	393.15817	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.16490

192.6

[M+Na]+

416.14684

202.2

[M-H]-

392.15034

197.9

[M+NH4]+

411.19144

207.5

[M+K]+

432.12078

197.5

[M+H-H2O]+

376.15488

184.2

[M+HCOO]-

438.15582

204.4

[M+CH3COO]-

452.17147

202.1

[M+Na-2H]-

414.13229

195.9

[M]+

393.15707

196.3

[M]-

393.15817

196.3

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

Chembl3105821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe