PubChemLite - Brosimacutin g (C20H20O6)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H]1[C@H](C2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O)O

InChI

InChI=1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+/t18-,19-/m0/s1

InChIKey

KJPLNWFZFTXFPY-FQMXMGHCSA-N

Compound name

(E)-1-[(2S,3S)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

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]+	357.13326	182.4
[M+Na]+	379.11520	189.3
[M-H]-	355.11870	186.1
[M+NH4]+	374.15980	194.3
[M+K]+	395.08914	185.6
[M+H-H2O]+	339.12324	177.0
[M+HCOO]-	401.12418	195.7
[M+CH3COO]-	415.13983	207.0
[M+Na-2H]-	377.10065	183.0
[M]+	356.12543	183.2
[M]-	356.12653	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.13326

182.4

[M+Na]+

379.11520

189.3

[M-H]-

355.11870

186.1

[M+NH4]+

374.15980

194.3

[M+K]+

395.08914

185.6

[M+H-H2O]+

339.12324

177.0

[M+HCOO]-

401.12418

195.7

[M+CH3COO]-

415.13983

207.0

[M+Na-2H]-

377.10065

183.0

[M]+

356.12543

183.2

[M]-

356.12653

183.2

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

Brosimacutin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe