PubChemLite - 40680-91-9 (C27H37NO6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC)O

InChI

InChI=1S/C27H37NO6/c1-6-7-16-32-20-11-8-19(9-12-20)10-13-22(29)23-24(30-4)21-14-17-33-25(21)27(31-5)26(23)34-18-15-28(2)3/h8-9,11-12,14,17,22,29H,6-7,10,13,15-16,18H2,1-5H3

InChIKey

BHBMQNZHOIHGNG-UHFFFAOYSA-N

Compound name

3-(4-butoxyphenyl)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]propan-1-ol

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]+	472.26938	219.9
[M+Na]+	494.25132	224.8
[M-H]-	470.25482	227.9
[M+NH4]+	489.29592	229.3
[M+K]+	510.22526	223.8
[M+H-H2O]+	454.25936	210.4
[M+HCOO]-	516.26030	240.6
[M+CH3COO]-	530.27595	242.8
[M+Na-2H]-	492.23677	218.0
[M]+	471.26155	233.3
[M]-	471.26265	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.26938

219.9

[M+Na]+

494.25132

224.8

[M-H]-

470.25482

227.9

[M+NH4]+

489.29592

229.3

[M+K]+

510.22526

223.8

[M+H-H2O]+

454.25936

210.4

[M+HCOO]-

516.26030

240.6

[M+CH3COO]-

530.27595

242.8

[M+Na-2H]-

492.23677

218.0

[M]+

471.26155

233.3

[M]-

471.26265

233.3

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

40680-91-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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