PubChemLite - Dtxsid401318218 (C29H26O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C=C(CCC3=CC(=C(C=C3)C4=C(CCC5=CC=C(O2)C=C5)C=C(C=C4)O)O)C=C1

InChI

InChI=1S/C29H26O4/c1-32-28-15-8-21-3-2-20-7-13-26(27(31)16-20)25-14-10-23(30)18-22(25)9-4-19-5-11-24(12-6-19)33-29(28)17-21/h5-8,10-18,30-31H,2-4,9H2,1H3

InChIKey

JYKRDVGMNOVIMG-UHFFFAOYSA-N

Compound name

16-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,24-diol

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]+	439.19038	202.7
[M+Na]+	461.17232	196.7
[M-H]-	437.17582	184.5
[M+NH4]+	456.21692	207.1
[M+K]+	477.14626	199.4
[M+H-H2O]+	421.18036	201.0
[M+HCOO]-	483.18130	195.9
[M+CH3COO]-	497.19695	199.9
[M+Na-2H]-	459.15777	208.1
[M]+	438.18255	200.2
[M]-	438.18365	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.19038

202.7

[M+Na]+

461.17232

196.7

[M-H]-

437.17582

184.5

[M+NH4]+

456.21692

207.1

[M+K]+

477.14626

199.4

[M+H-H2O]+

421.18036

201.0

[M+HCOO]-

483.18130

195.9

[M+CH3COO]-

497.19695

199.9

[M+Na-2H]-

459.15777

208.1

[M]+

438.18255

200.2

[M]-

438.18365

200.2

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

Dtxsid401318218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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