Spinacetin 3-rutinoside (C29H34O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)OC)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

InChI

InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3

InChIKey

GYMVARJSAYZGSZ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[3,4,5-trihydroxy-6-[(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]+	655.186876	244.6
[M+Na]+	677.168818	248.7
[M-H]-	653.172324	240.8
[M+NH4]+	672.213423	246.2
[M+K]+	693.142758	243.6
[M+H-H2O]+	637.176860	238.5
[M+HCOO]-	699.177801	247.9
[M+CH3COO]-	713.193451	251.8
[M+Na-2H]-	675.154266	268.4
[M]+	654.17905142	253.8
[M]-	654.18014858	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.186876

244.6

[M+Na]+

677.168818

248.7

[M-H]-

653.172324

240.8

[M+NH4]+

672.213423

246.2

[M+K]+

693.142758

243.6

[M+H-H2O]+

637.176860

238.5

[M+HCOO]-

699.177801

247.9

[M+CH3COO]-

713.193451

251.8

[M+Na-2H]-

675.154266

268.4

[M]+

654.17905142

253.8

[M]-

654.18014858

253.8

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

Spinacetin 3-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe