PubChemLite - 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4h-chromen-3-yl 6-deoxy-beta-d-gulopyranoside (C23H24O12)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15+,18-,19-,23+/m1/s1

InChIKey

NVZCGVLCUJLTSA-CTQDKRGWSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6R)-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]+	493.13405	213.2
[M+Na]+	515.11599	220.3
[M-H]-	491.11949	219.0
[M+NH4]+	510.16059	214.9
[M+K]+	531.08993	222.1
[M+H-H2O]+	475.12403	203.2
[M+HCOO]-	537.12497	221.3
[M+CH3COO]-	551.14062	236.7
[M+Na-2H]-	513.10144	211.1
[M]+	492.12622	219.5
[M]-	492.12732	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.13405

213.2

[M+Na]+

515.11599

220.3

[M-H]-

491.11949

219.0

[M+NH4]+

510.16059

214.9

[M+K]+

531.08993

222.1

[M+H-H2O]+

475.12403

203.2

[M+HCOO]-

537.12497

221.3

[M+CH3COO]-

551.14062

236.7

[M+Na-2H]-

513.10144

211.1

[M]+

492.12622

219.5

[M]-

492.12732

219.5

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

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4h-chromen-3-yl 6-deoxy-beta-d-gulopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe