PubChemLite - Tricin 7-neohesperidoside (C29H34O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)CO)O)O)O)O)O

InChI

InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3

InChIKey

AIBMPOJXBGZIPQ-UHFFFAOYSA-N

Compound name

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-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]+	639.19198	243.7
[M+Na]+	661.17392	247.7
[M-H]-	637.17742	239.6
[M+NH4]+	656.21852	245.1
[M+K]+	677.14786	242.4
[M+H-H2O]+	621.18196	236.8
[M+HCOO]-	683.18290	246.9
[M+CH3COO]-	697.19855	250.8
[M+Na-2H]-	659.15937	267.0
[M]+	638.18415	253.1
[M]-	638.18525	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.19198

243.7

[M+Na]+

661.17392

247.7

[M-H]-

637.17742

239.6

[M+NH4]+

656.21852

245.1

[M+K]+

677.14786

242.4

[M+H-H2O]+

621.18196

236.8

[M+HCOO]-

683.18290

246.9

[M+CH3COO]-

697.19855

250.8

[M+Na-2H]-

659.15937

267.0

[M]+

638.18415

253.1

[M]-

638.18525

253.1

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

Tricin 7-neohesperidoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe