Schembl30217574 (C27H30O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O

InChI

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3

InChIKey

OTUCXMIQUNROBJ-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	611.160676	235.3
[M+Na]+	633.142618	239.2
[M-H]-	609.146124	230.9
[M+NH4]+	628.187223	236.8
[M+K]+	649.116558	235.5
[M+H-H2O]+	593.150660	228.7
[M+HCOO]-	655.151601	238.7
[M+CH3COO]-	669.167251	242.8
[M+Na-2H]-	631.128066	258.8
[M]+	610.15285142	244.5
[M]-	610.15394858	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.160676

235.3

[M+Na]+

633.142618

239.2

[M-H]-

609.146124

230.9

[M+NH4]+

628.187223

236.8

[M+K]+

649.116558

235.5

[M+H-H2O]+

593.150660

228.7

[M+HCOO]-

655.151601

238.7

[M+CH3COO]-

669.167251

242.8

[M+Na-2H]-

631.128066

258.8

[M]+

610.15285142

244.5

[M]-

610.15394858

244.5

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

Schembl30217574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe