Paratocarpin e (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC(C(=C)C)O)O)O)C

InChI

InChI=1S/C25H28O5/c1-15(2)5-8-18-13-17(6-10-21(18)26)7-11-22(27)19-9-12-23(28)20(25(19)30)14-24(29)16(3)4/h5-7,9-13,24,26,28-30H,3,8,14H2,1-2,4H3/b11-7+

InChIKey

KRGKQKIVQSNVTD-YRNVUSSQSA-N

Compound name

(E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]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]+	409.200936	199.3
[M+Na]+	431.182878	203.4
[M-H]-	407.186384	200.3
[M+NH4]+	426.227483	207.3
[M+K]+	447.156818	197.4
[M+H-H2O]+	391.190920	192.0
[M+HCOO]-	453.191861	211.6
[M+CH3COO]-	467.207511	221.5
[M+Na-2H]-	429.168326	191.8
[M]+	408.19311142	198.6
[M]-	408.19420858	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.200936

199.3

[M+Na]+

431.182878

203.4

[M-H]-

407.186384

200.3

[M+NH4]+

426.227483

207.3

[M+K]+

447.156818

197.4

[M+H-H2O]+

391.190920

192.0

[M+HCOO]-

453.191861

211.6

[M+CH3COO]-

467.207511

221.5

[M+Na-2H]-

429.168326

191.8

[M]+

408.19311142

198.6

[M]-

408.19420858

198.6

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

Paratocarpin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe