PubChemLite - 184900-83-2 (C27H29NO4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=C2[C@H]3COC4=C([C@H]3OC2=CC(=C1)OCC5=CC=CC=C5)C=CC(=C4)OC

InChI

InChI=1S/C27H29NO4/c1-4-28(5-2)23-13-20(30-16-18-9-7-6-8-10-18)15-25-26(23)22-17-31-24-14-19(29-3)11-12-21(24)27(22)32-25/h6-15,22,27H,4-5,16-17H2,1-3H3/t22-,27-/m1/s1

InChIKey

SOWUFAOKGPBAOK-AJTFRIOCSA-N

Compound name

(6aS,11aS)-N,N-diethyl-3-methoxy-9-phenylmethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-7-amine

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]+	432.21694	206.7
[M+Na]+	454.19888	212.6
[M-H]-	430.20238	217.7
[M+NH4]+	449.24348	218.4
[M+K]+	470.17282	210.6
[M+H-H2O]+	414.20692	197.0
[M+HCOO]-	476.20786	223.3
[M+CH3COO]-	490.22351	216.0
[M+Na-2H]-	452.18433	208.7
[M]+	431.20911	212.9
[M]-	431.21021	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.21694

206.7

[M+Na]+

454.19888

212.6

[M-H]-

430.20238

217.7

[M+NH4]+

449.24348

218.4

[M+K]+

470.17282

210.6

[M+H-H2O]+

414.20692

197.0

[M+HCOO]-

476.20786

223.3

[M+CH3COO]-

490.22351

216.0

[M+Na-2H]-

452.18433

208.7

[M]+

431.20911

212.9

[M]-

431.21021

212.9

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

184900-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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