Orientin 2''-rhamnoside (C27H30O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-8-19(34)21(36)23(38)27(39-8)42-26-22(37)20(35)16(7-28)41-25(26)18-13(32)5-12(31)17-14(33)6-15(40-24(17)18)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-23,25-32,34-38H,7H2,1H3

InChIKey

TVSBSLGTNMNUBC-UHFFFAOYSA-N

Compound name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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	232.8
[M+Na]+	617.147668	237.0
[M-H]-	593.151174	228.4
[M+NH4]+	612.192273	234.4
[M+K]+	633.121608	233.3
[M+H-H2O]+	577.155710	226.0
[M+HCOO]-	639.156651	236.4
[M+CH3COO]-	653.172301	240.5
[M+Na-2H]-	615.133116	256.6
[M]+	594.15790142	242.8
[M]-	594.15899858	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.165726

232.8

[M+Na]+

617.147668

237.0

[M-H]-

593.151174

228.4

[M+NH4]+

612.192273

234.4

[M+K]+

633.121608

233.3

[M+H-H2O]+

577.155710

226.0

[M+HCOO]-

639.156651

236.4

[M+CH3COO]-

653.172301

240.5

[M+Na-2H]-

615.133116

256.6

[M]+

594.15790142

242.8

[M]-

594.15899858

242.8

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

Orientin 2''-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe