PubChemLite - Glyinflanin f (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1)/C(=C/C(=O)C2=C(C=C3C(=C2)CC(O3)C(C)(C)O)O)/O)O)C

InChI

InChI=1S/C25H28O6/c1-14(2)5-6-15-9-16(7-8-19(15)26)20(27)12-21(28)18-10-17-11-24(25(3,4)30)31-23(17)13-22(18)29/h5,7-10,12-13,24,26-27,29-30H,6,11H2,1-4H3/b20-12-

InChIKey

UMJBXAGJIISZLL-NDENLUEZSA-N

Compound name

(Z)-3-hydroxy-1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-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]+	425.19588	203.2
[M+Na]+	447.17782	207.4
[M-H]-	423.18132	206.0
[M+NH4]+	442.22242	211.9
[M+K]+	463.15176	203.6
[M+H-H2O]+	407.18586	197.5
[M+HCOO]-	469.18680	212.8
[M+CH3COO]-	483.20245	222.4
[M+Na-2H]-	445.16327	199.1
[M]+	424.18805	203.6
[M]-	424.18915	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

203.2

[M+Na]+

447.17782

207.4

[M-H]-

423.18132

206.0

[M+NH4]+

442.22242

211.9

[M+K]+

463.15176

203.6

[M+H-H2O]+

407.18586

197.5

[M+HCOO]-

469.18680

212.8

[M+CH3COO]-

483.20245

222.4

[M+Na-2H]-

445.16327

199.1

[M]+

424.18805

203.6

[M]-

424.18915

203.6

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

Glyinflanin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe