PubChemLite - 63690-45-9 (C26H29NO4)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CC(=O)C5=CC6=C(C=C5)OCO6)C=C1

InChI

InChI=1S/C26H29NO4/c1-29-19-7-5-17-12-22-20-4-2-3-9-26(20,21(17)14-19)10-11-27(22)15-23(28)18-6-8-24-25(13-18)31-16-30-24/h5-8,13-14,20,22H,2-4,9-12,15-16H2,1H3/t20-,22+,26+/m0/s1

InChIKey

YHJGLCFFKWWQME-UNIVCBNLSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-[(1R,9R,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-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]+	420.21694	199.4
[M+Na]+	442.19888	202.7
[M-H]-	418.20238	207.2
[M+NH4]+	437.24348	211.4
[M+K]+	458.17282	199.5
[M+H-H2O]+	402.20692	187.9
[M+HCOO]-	464.20786	205.8
[M+CH3COO]-	478.22351	206.3
[M+Na-2H]-	440.18433	199.5
[M]+	419.20911	196.3
[M]-	419.21021	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.21694

199.4

[M+Na]+

442.19888

202.7

[M-H]-

418.20238

207.2

[M+NH4]+

437.24348

211.4

[M+K]+

458.17282

199.5

[M+H-H2O]+

402.20692

187.9

[M+HCOO]-

464.20786

205.8

[M+CH3COO]-

478.22351

206.3

[M+Na-2H]-

440.18433

199.5

[M]+

419.20911

196.3

[M]-

419.21021

196.3

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

63690-45-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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