PubChemLite - Rhodiolgin (C21H20O12)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)O)O)O)O

InChI

InChI=1S/C21H20O12/c1-6-13(25)16(28)18(30)21(31-6)32-11-5-10(24)12-15(27)17(29)19(33-20(12)14(11)26)7-2-3-8(22)9(23)4-7/h2-6,13,16,18,21-26,28-30H,1H3/t6-,13-,16+,18+,21-/m0/s1

InChIKey

NEUWGQOEDGCMSK-NNURTEGNSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4R,5R,6S)-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]+	465.10278	206.1
[M+Na]+	487.08472	213.2
[M-H]-	463.08822	209.7
[M+NH4]+	482.12932	207.6
[M+K]+	503.05866	214.0
[M+H-H2O]+	447.09276	196.9
[M+HCOO]-	509.09370	211.9
[M+CH3COO]-	523.10935	228.3
[M+Na-2H]-	485.07017	204.1
[M]+	464.09495	208.7
[M]-	464.09605	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

206.1

[M+Na]+

487.08472

213.2

[M-H]-

463.08822

209.7

[M+NH4]+

482.12932

207.6

[M+K]+

503.05866

214.0

[M+H-H2O]+

447.09276

196.9

[M+HCOO]-

509.09370

211.9

[M+CH3COO]-

523.10935

228.3

[M+Na-2H]-

485.07017

204.1

[M]+

464.09495

208.7

[M]-

464.09605

208.7

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

Rhodiolgin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe