PubChemLite - Paratocarpin g (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC3=C(C=C2)O[C@H]([C@@H]3O)C(C)(C)O)O)C

InChI

InChI=1S/C25H28O6/c1-14(2)5-8-16-20(27)11-9-17(22(16)28)19(26)10-6-15-7-12-21-18(13-15)23(29)24(31-21)25(3,4)30/h5-7,9-13,23-24,27-30H,8H2,1-4H3/b10-6+/t23-,24-/m1/s1

InChIKey

JNJNAVYFPDNHIC-HKOZKTRXSA-N

Compound name

(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]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]+	425.19588	203.7
[M+Na]+	447.17782	209.1
[M-H]-	423.18132	206.8
[M+NH4]+	442.22242	212.8
[M+K]+	463.15176	204.7
[M+H-H2O]+	407.18586	198.0
[M+HCOO]-	469.18680	214.3
[M+CH3COO]-	483.20245	222.8
[M+Na-2H]-	445.16327	200.0
[M]+	424.18805	205.1
[M]-	424.18915	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

203.7

[M+Na]+

447.17782

209.1

[M-H]-

423.18132

206.8

[M+NH4]+

442.22242

212.8

[M+K]+

463.15176

204.7

[M+H-H2O]+

407.18586

198.0

[M+HCOO]-

469.18680

214.3

[M+CH3COO]-

483.20245

222.8

[M+Na-2H]-

445.16327

200.0

[M]+

424.18805

205.1

[M]-

424.18915

205.1

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

Paratocarpin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe