PubChemLite - 88770-74-5 (C26H35NO7)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C2=C1OCCO2)OC)OCCN3CCCCC3)C(CCC4=CC=C(C=C4)O)O

InChI

InChI=1S/C26H35NO7/c1-30-22-21(20(29)11-8-18-6-9-19(28)10-7-18)23(32-15-14-27-12-4-3-5-13-27)24(31-2)26-25(22)33-16-17-34-26/h6-7,9-10,20,28-29H,3-5,8,11-17H2,1-2H3

InChIKey

MGOBVQFCTRETSN-UHFFFAOYSA-N

Compound name

4-[3-[5,8-dimethoxy-6-(2-piperidin-1-ylethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-hydroxypropyl]phenol

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]+	474.24864	215.9
[M+Na]+	496.23058	217.0
[M-H]-	472.23408	221.7
[M+NH4]+	491.27518	218.3
[M+K]+	512.20452	216.2
[M+H-H2O]+	456.23862	204.2
[M+HCOO]-	518.23956	223.6
[M+CH3COO]-	532.25521	233.8
[M+Na-2H]-	494.21603	214.3
[M]+	473.24081	217.2
[M]-	473.24191	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.24864

215.9

[M+Na]+

496.23058

217.0

[M-H]-

472.23408

221.7

[M+NH4]+

491.27518

218.3

[M+K]+

512.20452

216.2

[M+H-H2O]+

456.23862

204.2

[M+HCOO]-

518.23956

223.6

[M+CH3COO]-

532.25521

233.8

[M+Na-2H]-

494.21603

214.3

[M]+

473.24081

217.2

[M]-

473.24191

217.2

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

88770-74-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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