Apigenin 7-[galactosyl-(1->4)-mannoside] (C27H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2

InChIKey

YONLJLRPNAUKHY-UHFFFAOYSA-N

Compound name

7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)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]+	595.165726	234.5
[M+Na]+	617.147668	238.1
[M-H]-	593.151174	229.7
[M+NH4]+	612.192273	235.7
[M+K]+	633.121608	234.6
[M+H-H2O]+	577.155710	226.7
[M+HCOO]-	639.156651	237.7
[M+CH3COO]-	653.172301	241.8
[M+Na-2H]-	615.133116	257.0
[M]+	594.15790142	243.5
[M]-	594.15899858	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.165726

234.5

[M+Na]+

617.147668

238.1

[M-H]-

593.151174

229.7

[M+NH4]+

612.192273

235.7

[M+K]+

633.121608

234.6

[M+H-H2O]+

577.155710

226.7

[M+HCOO]-

639.156651

237.7

[M+CH3COO]-

653.172301

241.8

[M+Na-2H]-

615.133116

257.0

[M]+

594.15790142

243.5

[M]-

594.15899858

243.5

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

Apigenin 7-[galactosyl-(1->4)-mannoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe