PubChemLite - 184900-61-6 (C27H22O5)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)[C@@H]3[C@H](CO2)C4=CC(=C5C(=C4O3)C=CC=C5OCC6=CC=CC=C6)O

InChI

InChI=1S/C27H22O5/c1-29-17-10-11-18-24(12-17)31-15-21-20-13-22(28)25-19(27(20)32-26(18)21)8-5-9-23(25)30-14-16-6-3-2-4-7-16/h2-13,21,26,28H,14-15H2,1H3/t21-,26-/m1/s1

InChIKey

CDMGHHODELPZTH-QFQXNSOFSA-N

Compound name

(2S,11S)-7-methoxy-18-phenylmethoxy-4,12-dioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,17,19-octaen-20-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]+	427.15401	198.8
[M+Na]+	449.13595	206.9
[M-H]-	425.13945	209.0
[M+NH4]+	444.18055	210.6
[M+K]+	465.10989	203.4
[M+H-H2O]+	409.14399	189.4
[M+HCOO]-	471.14493	212.2
[M+CH3COO]-	485.16058	208.2
[M+Na-2H]-	447.12140	202.6
[M]+	426.14618	203.2
[M]-	426.14728	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.15401

198.8

[M+Na]+

449.13595

206.9

[M-H]-

425.13945

209.0

[M+NH4]+

444.18055

210.6

[M+K]+

465.10989

203.4

[M+H-H2O]+

409.14399

189.4

[M+HCOO]-

471.14493

212.2

[M+CH3COO]-

485.16058

208.2

[M+Na-2H]-

447.12140

202.6

[M]+

426.14618

203.2

[M]-

426.14728

203.2

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

184900-61-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe