(+)-crataegifin b (C22H22O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H](OC2=C1C=C(C=C2OC)/C=C/C=O)C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C22H22O7/c1-13(24)28-12-17-16-9-14(5-4-8-23)10-20(27-3)22(16)29-21(17)15-6-7-18(25)19(11-15)26-2/h4-11,17,21,25H,12H2,1-3H3/b5-4+/t17-,21+/m0/s1

InChIKey

RATHWHQMVNHBER-GQANSBOFSA-N

Compound name

[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

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]+	399.143846	192.2
[M+Na]+	421.125788	200.2
[M-H]-	397.129294	199.7
[M+NH4]+	416.170393	204.5
[M+K]+	437.099728	198.0
[M+H-H2O]+	381.133830	185.0
[M+HCOO]-	443.134771	211.3
[M+CH3COO]-	457.150421	221.1
[M+Na-2H]-	419.111236	191.3
[M]+	398.13602142	200.5
[M]-	398.13711858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.143846

192.2

[M+Na]+

421.125788

200.2

[M-H]-

397.129294

199.7

[M+NH4]+

416.170393

204.5

[M+K]+

437.099728

198.0

[M+H-H2O]+

381.133830

185.0

[M+HCOO]-

443.134771

211.3

[M+CH3COO]-

457.150421

221.1

[M+Na-2H]-

419.111236

191.3

[M]+

398.13602142

200.5

[M]-

398.13711858

200.5

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

(+)-crataegifin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe