PubChemLite - Citrusin f (C22H32O14)

Structural Information

Molecular Formula

SMILES

COC(=O)CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C22H32O14/c1-32-14(25)5-3-9-2-4-11(10(24)6-9)34-22-20(31)18(29)16(27)13(36-22)8-33-21-19(30)17(28)15(26)12(7-23)35-21/h2,4,6,12-13,15-24,26-31H,3,5,7-8H2,1H3

InChIKey

YLQXQJFWCRRNGA-UHFFFAOYSA-N

Compound name

methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propanoate

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]+	521.18648	215.6
[M+Na]+	543.16842	215.8
[M-H]-	519.17192	215.7
[M+NH4]+	538.21302	213.1
[M+K]+	559.14236	218.8
[M+H-H2O]+	503.17646	206.4
[M+HCOO]-	565.17740	217.0
[M+CH3COO]-	579.19305	236.2
[M+Na-2H]-	541.15387	242.4
[M]+	520.17865	222.4
[M]-	520.17975	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18648

215.6

[M+Na]+

543.16842

215.8

[M-H]-

519.17192

215.7

[M+NH4]+

538.21302

213.1

[M+K]+

559.14236

218.8

[M+H-H2O]+

503.17646

206.4

[M+HCOO]-

565.17740

217.0

[M+CH3COO]-

579.19305

236.2

[M+Na-2H]-

541.15387

242.4

[M]+

520.17865

222.4

[M]-

520.17975

222.4

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

Citrusin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe