PubChemLite - 106884-98-4 (C22H31NO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)O[C@@H]1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3C)C(=C(C=C4)OC)OC)O

InChI

InChI=1S/C22H31NO6/c1-5-28-20(24)29-15-8-9-22(25)17-12-14-6-7-16(26-3)19(27-4)18(14)21(22,13-15)10-11-23(17)2/h6-7,15,17,25H,5,8-13H2,1-4H3/t15-,17-,21-,22-/m1/s1

InChIKey

ADTDNFFHPRZSOT-PVFUSPOPSA-N

Compound name

ethyl [(1R,9R,10S,13R)-10-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] carbonate

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]+	406.22243	196.5
[M+Na]+	428.20437	201.2
[M-H]-	404.20787	198.5
[M+NH4]+	423.24897	211.7
[M+K]+	444.17831	199.1
[M+H-H2O]+	388.21241	187.4
[M+HCOO]-	450.21335	204.7
[M+CH3COO]-	464.22900	223.5
[M+Na-2H]-	426.18982	198.7
[M]+	405.21460	198.1
[M]-	405.21570	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.22243

196.5

[M+Na]+

428.20437

201.2

[M-H]-

404.20787

198.5

[M+NH4]+

423.24897

211.7

[M+K]+

444.17831

199.1

[M+H-H2O]+

388.21241

187.4

[M+HCOO]-

450.21335

204.7

[M+CH3COO]-

464.22900

223.5

[M+Na-2H]-

426.18982

198.7

[M]+

405.21460

198.1

[M]-

405.21570

198.1

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

106884-98-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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