PubChemLite - Scutellarin (C21H18O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

DJSISFGPUUYILV-ZFORQUDYSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	463.08711	202.6
[M+Na]+	485.06905	213.3
[M+NH4]+	480.11365	203.9
[M+K]+	501.04299	213.5
[M-H]-	461.07255	205.3
[M+Na-2H]-	483.05450	202.0
[M]+	462.07928	204.4
[M]-	462.08038	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08711

202.6

[M+Na]+

485.06905

213.3

[M+NH4]+

480.11365

203.9

[M+K]+

501.04299

213.5

[M-H]-

461.07255

205.3

[M+Na-2H]-

483.05450

202.0

[M]+

462.07928

204.4

[M]-

462.08038

204.4

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

Scutellarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe