PubChemLite - Hydrangeifolin i (C19H28O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)O)O

InChI

InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1

InChIKey

SMUMBCREXHTKFN-VZOUQOBNSA-N

Compound name

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol

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]+	417.17552	196.2
[M+Na]+	439.15746	198.8
[M-H]-	415.16096	199.0
[M+NH4]+	434.20206	199.6
[M+K]+	455.13140	199.1
[M+H-H2O]+	399.16550	187.8
[M+HCOO]-	461.16644	202.1
[M+CH3COO]-	475.18209	216.5
[M+Na-2H]-	437.14291	193.0
[M]+	416.16769	194.6
[M]-	416.16879	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.17552

196.2

[M+Na]+

439.15746

198.8

[M-H]-

415.16096

199.0

[M+NH4]+

434.20206

199.6

[M+K]+

455.13140

199.1

[M+H-H2O]+

399.16550

187.8

[M+HCOO]-

461.16644

202.1

[M+CH3COO]-

475.18209

216.5

[M+Na-2H]-

437.14291

193.0

[M]+

416.16769

194.6

[M]-

416.16879

194.6

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

Hydrangeifolin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe