PubChemLite - Chembl362106 (C25H22O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)C(=O)C4=C2C5=CC=CC=C5C=C4

InChI

InChI=1S/C25H22O6/c1-28-18-10-14(11-19(29-2)24(18)30-3)20-21-15-7-5-4-6-13(15)8-9-16(21)23(26)17-12-31-25(27)22(17)20/h4-11,17,20,22H,12H2,1-3H3/t17-,20+,22+/m0/s1

InChIKey

LRDGFKOCECJDGD-UCNVEGJOSA-N

Compound name

(7aR,10aS,11R)-11-(3,4,5-trimethoxyphenyl)-7a,8,10a,11-tetrahydronaphtho[2,1-f][2]benzofuran-7,10-dione

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]+	419.14891	197.9
[M+Na]+	441.13085	206.9
[M-H]-	417.13435	208.3
[M+NH4]+	436.17545	211.7
[M+K]+	457.10479	203.8
[M+H-H2O]+	401.13889	189.4
[M+HCOO]-	463.13983	213.9
[M+CH3COO]-	477.15548	208.4
[M+Na-2H]-	439.11630	198.5
[M]+	418.14108	203.9
[M]-	418.14218	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.14891

197.9

[M+Na]+

441.13085

206.9

[M-H]-

417.13435

208.3

[M+NH4]+

436.17545

211.7

[M+K]+

457.10479

203.8

[M+H-H2O]+

401.13889

189.4

[M+HCOO]-

463.13983

213.9

[M+CH3COO]-

477.15548

208.4

[M+Na-2H]-

439.11630

198.5

[M]+

418.14108

203.9

[M]-

418.14218

203.9

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

Chembl362106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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