PubChemLite - Paratocarpin f (C25H26O5)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C4=C(C=C3)OC(C4)C(C)(C)O)O)C

InChI

InChI=1S/C25H26O5/c1-24(2)12-11-16-13-15(6-9-20(16)30-24)5-8-19(26)17-7-10-21-18(23(17)27)14-22(29-21)25(3,4)28/h5-13,22,27-28H,14H2,1-4H3/b8-5+

InChIKey

LCVFSTYKCUWPRP-VMPITWQZSA-N

Compound name

(E)-3-(2,2-dimethylchromen-6-yl)-1-[4-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]+	407.18528	199.1
[M+Na]+	429.16722	206.5
[M-H]-	405.17072	206.4
[M+NH4]+	424.21182	211.9
[M+K]+	445.14116	203.5
[M+H-H2O]+	389.17526	193.0
[M+HCOO]-	451.17620	210.7
[M+CH3COO]-	465.19185	222.0
[M+Na-2H]-	427.15267	201.3
[M]+	406.17745	202.0
[M]-	406.17855	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18528

199.1

[M+Na]+

429.16722

206.5

[M-H]-

405.17072

206.4

[M+NH4]+

424.21182

211.9

[M+K]+

445.14116

203.5

[M+H-H2O]+

389.17526

193.0

[M+HCOO]-

451.17620

210.7

[M+CH3COO]-

465.19185

222.0

[M+Na-2H]-

427.15267

201.3

[M]+

406.17745

202.0

[M]-

406.17855

202.0

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

Paratocarpin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe