PubChemLite - Estragonoside (C22H22O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C3C(=C(C(=C2O)O)O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)OC)O)O)O

InChI

InChI=1S/C22H22O12/c1-7-14(25)16(27)19(30)22(32-7)34-21-18(29)17(28)15(26)13-10(24)6-11(33-20(13)21)8-3-4-9(23)12(5-8)31-2/h3-7,14,16,19,22-23,25-30H,1-2H3

InChIKey

HOQOGRHHARLRBG-UHFFFAOYSA-N

Compound name

5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(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]+	479.11838	210.0
[M+Na]+	501.10032	221.4
[M+NH4]+	496.14492	211.5
[M+K]+	517.07426	220.9
[M-H]-	477.10382	213.2
[M+Na-2H]-	499.08577	208.9
[M]+	478.11055	212.1
[M]-	478.11165	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.11838

210.0

[M+Na]+

501.10032

221.4

[M+NH4]+

496.14492

211.5

[M+K]+

517.07426

220.9

[M-H]-

477.10382

213.2

[M+Na-2H]-

499.08577

208.9

[M]+

478.11055

212.1

[M]-

478.11165

212.1

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

Estragonoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe