PubChemLite - Dihydroxybergamottin (C21H24O6)

Structural Information

Molecular Formula

SMILES

C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CC[C@H](C(C)(C)O)O

InChI

InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1

InChIKey

IXZUPBUEKFXTSD-INMULRNOSA-N

Compound name

4-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-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]+	373.16458	188.6
[M+Na]+	395.14652	196.0
[M-H]-	371.15002	193.1
[M+NH4]+	390.19112	200.8
[M+K]+	411.12046	194.5
[M+H-H2O]+	355.15456	182.9
[M+HCOO]-	417.15550	203.8
[M+CH3COO]-	431.17115	213.9
[M+Na-2H]-	393.13197	192.6
[M]+	372.15675	196.6
[M]-	372.15785	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.16458

188.6

[M+Na]+

395.14652

196.0

[M-H]-

371.15002

193.1

[M+NH4]+

390.19112

200.8

[M+K]+

411.12046

194.5

[M+H-H2O]+

355.15456

182.9

[M+HCOO]-

417.15550

203.8

[M+CH3COO]-

431.17115

213.9

[M+Na-2H]-

393.13197

192.6

[M]+

372.15675

196.6

[M]-

372.15785

196.6

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

Dihydroxybergamottin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe