PubChemLite - 3-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-1-benzopyran-4-one (C27H30O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3

InChIKey

QCIILLDRJZPUDI-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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]+	627.15558	236.4
[M+Na]+	649.13752	240.4
[M-H]-	625.14102	232.2
[M+NH4]+	644.18212	237.9
[M+K]+	665.11146	236.8
[M+H-H2O]+	609.14556	230.5
[M+HCOO]-	671.14650	239.8
[M+CH3COO]-	685.16215	243.9
[M+Na-2H]-	647.12297	260.3
[M]+	626.14775	245.2
[M]-	626.14885	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.15558

236.4

[M+Na]+

649.13752

240.4

[M-H]-

625.14102

232.2

[M+NH4]+

644.18212

237.9

[M+K]+

665.11146

236.8

[M+H-H2O]+

609.14556

230.5

[M+HCOO]-

671.14650

239.8

[M+CH3COO]-

685.16215

243.9

[M+Na-2H]-

647.12297

260.3

[M]+

626.14775

245.2

[M]-

626.14885

245.2

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

3-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-galactopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4h-1-benzopyran-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe