PubChemLite - 99224-12-1 (C27H30O17)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2

InChIKey

VMOKZQAQPBUNRW-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]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]+	627.15558	236.3
[M+Na]+	649.13752	239.9
[M-H]-	625.14102	231.8
[M+NH4]+	644.18212	237.6
[M+K]+	665.11146	236.8
[M+H-H2O]+	609.14556	229.9
[M+HCOO]-	671.14650	239.6
[M+CH3COO]-	685.16215	243.6
[M+Na-2H]-	647.12297	259.7
[M]+	626.14775	244.6
[M]-	626.14885	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.15558

236.3

[M+Na]+

649.13752

239.9

[M-H]-

625.14102

231.8

[M+NH4]+

644.18212

237.6

[M+K]+

665.11146

236.8

[M+H-H2O]+

609.14556

229.9

[M+HCOO]-

671.14650

239.6

[M+CH3COO]-

685.16215

243.6

[M+Na-2H]-

647.12297

259.7

[M]+

626.14775

244.6

[M]-

626.14885

244.6

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

99224-12-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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