PubChemLite - Prostratol f (C25H28O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C

InChI

InChI=1S/C25H28O4/c1-16(2)5-4-6-17(3)7-12-20-22(27)14-13-21-23(28)15-24(29-25(20)21)18-8-10-19(26)11-9-18/h5,7-11,13-14,24,26-27H,4,6,12,15H2,1-3H3/b17-7+/t24-/m0/s1

InChIKey

IJCCBLTVMMYSFZ-WAKDBBHESA-N

Compound name

(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-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]+	393.20604	198.0
[M+Na]+	415.18798	202.9
[M-H]-	391.19148	202.7
[M+NH4]+	410.23258	207.7
[M+K]+	431.16192	197.7
[M+H-H2O]+	375.19602	189.7
[M+HCOO]-	437.19696	210.7
[M+CH3COO]-	451.21261	221.3
[M+Na-2H]-	413.17343	195.4
[M]+	392.19821	197.9
[M]-	392.19931	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20604

198.0

[M+Na]+

415.18798

202.9

[M-H]-

391.19148

202.7

[M+NH4]+

410.23258

207.7

[M+K]+

431.16192

197.7

[M+H-H2O]+

375.19602

189.7

[M+HCOO]-

437.19696

210.7

[M+CH3COO]-

451.21261

221.3

[M+Na-2H]-

413.17343

195.4

[M]+

392.19821

197.9

[M]-

392.19931

197.9

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

Prostratol f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe