PubChemLite - Angusticornin b (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C(CC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)CC(C(=C)C)O)O

InChI

InChI=1S/C25H28O6/c1-14(2)22(28)11-17-9-16(5-7-20(17)26)6-8-21(27)19-10-18(12-23(29)15(3)4)24(30)13-25(19)31/h5-10,13,22-23,26,28-31H,1,3,11-12H2,2,4H3/b8-6+

InChIKey

GWJIZVWOYOQPRR-SOFGYWHQSA-N

Compound name

(E)-1-[2,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-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]+	425.19588	201.4
[M+Na]+	447.17782	204.4
[M-H]-	423.18132	201.0
[M+NH4]+	442.22242	207.7
[M+K]+	463.15176	199.3
[M+H-H2O]+	407.18586	194.3
[M+HCOO]-	469.18680	211.3
[M+CH3COO]-	483.20245	223.5
[M+Na-2H]-	445.16327	192.4
[M]+	424.18805	199.8
[M]-	424.18915	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

201.4

[M+Na]+

447.17782

204.4

[M-H]-

423.18132

201.0

[M+NH4]+

442.22242

207.7

[M+K]+

463.15176

199.3

[M+H-H2O]+

407.18586

194.3

[M+HCOO]-

469.18680

211.3

[M+CH3COO]-

483.20245

223.5

[M+Na-2H]-

445.16327

192.4

[M]+

424.18805

199.8

[M]-

424.18915

199.8

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

Angusticornin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe