PubChemLite - Paratocarpin d (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)CC(C(=C)C)O)O)C

InChI

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

InChIKey

LHXAMRZXSXXVSB-YRNVUSSQSA-N

Compound name

(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-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]+	409.20094	199.3
[M+Na]+	431.18288	203.4
[M-H]-	407.18638	200.3
[M+NH4]+	426.22748	207.3
[M+K]+	447.15682	197.4
[M+H-H2O]+	391.19092	192.0
[M+HCOO]-	453.19186	211.6
[M+CH3COO]-	467.20751	221.5
[M+Na-2H]-	429.16833	191.8
[M]+	408.19311	198.6
[M]-	408.19421	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20094

199.3

[M+Na]+

431.18288

203.4

[M-H]-

407.18638

200.3

[M+NH4]+

426.22748

207.3

[M+K]+

447.15682

197.4

[M+H-H2O]+

391.19092

192.0

[M+HCOO]-

453.19186

211.6

[M+CH3COO]-

467.20751

221.5

[M+Na-2H]-

429.16833

191.8

[M]+

408.19311

198.6

[M]-

408.19421

198.6

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

Paratocarpin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe