PubChemLite - 7-o-methylrutin (C28H32O16)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

InChI

InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-14(31)6-11(39-2)7-15(17)42-25(26)10-3-4-12(29)13(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1

InChIKey

LVRWOUXRNRBDNV-GEBJFKNCSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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]+	625.17628	239.5
[M+Na]+	647.15822	243.5
[M-H]-	623.16172	235.3
[M+NH4]+	642.20282	241.0
[M+K]+	663.13216	239.0
[M+H-H2O]+	607.16626	232.8
[M+HCOO]-	669.16720	242.9
[M+CH3COO]-	683.18285	246.8
[M+Na-2H]-	645.14367	262.9
[M]+	624.16845	248.9
[M]-	624.16955	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17628

239.5

[M+Na]+

647.15822

243.5

[M-H]-

623.16172

235.3

[M+NH4]+

642.20282

241.0

[M+K]+

663.13216

239.0

[M+H-H2O]+

607.16626

232.8

[M+HCOO]-

669.16720

242.9

[M+CH3COO]-

683.18285

246.8

[M+Na-2H]-

645.14367

262.9

[M]+

624.16845

248.9

[M]-

624.16955

248.9

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

7-o-methylrutin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe