PubChemLite - Schembl7744680 (C26H28O10)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C

InChI

InChI=1S/C26H28O10/c1-12(2)3-8-15-17(35-26-25(33)24(32)23(31)19(10-27)36-26)9-18-20(21(15)29)22(30)16(11-34-18)13-4-6-14(28)7-5-13/h3-7,9,11,19,23-29,31-33H,8,10H2,1-2H3/t19-,23-,24+,25-,26-/m1/s1

InChIKey

GOUJYQCSCPQKDS-OMJUENHASA-N

Compound name

5-hydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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]+	501.17552	219.7
[M+Na]+	523.15746	224.8
[M-H]-	499.16096	224.4
[M+NH4]+	518.20206	220.8
[M+K]+	539.13140	223.9
[M+H-H2O]+	483.16550	210.0
[M+HCOO]-	545.16644	226.0
[M+CH3COO]-	559.18209	236.8
[M+Na-2H]-	521.14291	215.8
[M]+	500.16769	221.9
[M]-	500.16879	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.17552

219.7

[M+Na]+

523.15746

224.8

[M-H]-

499.16096

224.4

[M+NH4]+

518.20206

220.8

[M+K]+

539.13140

223.9

[M+H-H2O]+

483.16550

210.0

[M+HCOO]-

545.16644

226.0

[M+CH3COO]-

559.18209

236.8

[M+Na-2H]-

521.14291

215.8

[M]+

500.16769

221.9

[M]-

500.16879

221.9

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

Schembl7744680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe