PubChemLite - Chembl426615 (C26H24O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H](C(=C)C(=O)C3=C2C4=CC=CC=C4C=C3)C(=O)OC

InChI

InChI=1S/C26H24O6/c1-14-21(26(28)32-5)22(16-12-19(29-2)25(31-4)20(13-16)30-3)23-17-9-7-6-8-15(17)10-11-18(23)24(14)27/h6-13,21-22H,1H2,2-5H3/t21-,22+/m1/s1

InChIKey

ZRVLVQPRXVEDSV-YADHBBJMSA-N

Compound name

methyl (3S,4R)-2-methylidene-1-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrophenanthrene-3-carboxylate

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]+	433.16458	202.3
[M+Na]+	455.14652	210.6
[M-H]-	431.15002	210.8
[M+NH4]+	450.19112	214.1
[M+K]+	471.12046	207.0
[M+H-H2O]+	415.15456	192.4
[M+HCOO]-	477.15550	219.0
[M+CH3COO]-	491.17115	234.6
[M+Na-2H]-	453.13197	201.8
[M]+	432.15675	208.6
[M]-	432.15785	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.16458

202.3

[M+Na]+

455.14652

210.6

[M-H]-

431.15002

210.8

[M+NH4]+

450.19112

214.1

[M+K]+

471.12046

207.0

[M+H-H2O]+

415.15456

192.4

[M+HCOO]-

477.15550

219.0

[M+CH3COO]-

491.17115

234.6

[M+Na-2H]-

453.13197

201.8

[M]+

432.15675

208.6

[M]-

432.15785

208.6

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

Chembl426615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe