PubChemLite - Schembl15391761 (C22H22O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)OC)O)O

InChI

InChI=1S/C22H22O7/c1-11-21(25)14(24)9-17(28-11)20-16(27-2)10-18-19(22(20)26)13(23)8-15(29-18)12-6-4-3-5-7-12/h3-8,10-11,14,17,21,24-26H,9H2,1-2H3/t11-,14+,17-,21-/m1/s1

InChIKey

URTJMLCOGKHVDK-PVYVRIBNSA-N

Compound name

6-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-7-methoxy-2-phenylchromen-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]+	399.14385	194.1
[M+Na]+	421.12579	202.2
[M-H]-	397.12929	203.1
[M+NH4]+	416.17039	201.7
[M+K]+	437.09973	200.5
[M+H-H2O]+	381.13383	184.8
[M+HCOO]-	443.13477	207.1
[M+CH3COO]-	457.15042	219.7
[M+Na-2H]-	419.11124	195.1
[M]+	398.13602	196.3
[M]-	398.13712	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14385

194.1

[M+Na]+

421.12579

202.2

[M-H]-

397.12929

203.1

[M+NH4]+

416.17039

201.7

[M+K]+

437.09973

200.5

[M+H-H2O]+

381.13383

184.8

[M+HCOO]-

443.13477

207.1

[M+CH3COO]-

457.15042

219.7

[M+Na-2H]-

419.11124

195.1

[M]+

398.13602

196.3

[M]-

398.13712

196.3

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

Schembl15391761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe