PubChemLite - Orientin 7-rhamnoside (C27H30O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

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

InChIKey

WNHQLQDLHBPVNM-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-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]+	595.16573	232.8
[M+Na]+	617.14767	237.0
[M-H]-	593.15117	228.4
[M+NH4]+	612.19227	234.4
[M+K]+	633.12161	233.3
[M+H-H2O]+	577.15571	226.0
[M+HCOO]-	639.15665	236.4
[M+CH3COO]-	653.17230	240.5
[M+Na-2H]-	615.13312	256.6
[M]+	594.15790	242.8
[M]-	594.15900	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

232.8

[M+Na]+

617.14767

237.0

[M-H]-

593.15117

228.4

[M+NH4]+

612.19227

234.4

[M+K]+

633.12161

233.3

[M+H-H2O]+

577.15571

226.0

[M+HCOO]-

639.15665

236.4

[M+CH3COO]-

653.17230

240.5

[M+Na-2H]-

615.13312

256.6

[M]+

594.15790

242.8

[M]-

594.15900

242.8

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

Orientin 7-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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