PubChemLite - Laxiflorin (C23H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C(=C1O)CCO)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)OC)C

InChI

InChI=1S/C23H26O7/c1-12(2)4-6-15-21(27)14(8-9-24)22(28)20-17(26)11-18(30-23(15)20)13-5-7-16(25)19(10-13)29-3/h4-5,7,10,18,24-25,27-28H,6,8-9,11H2,1-3H3/t18-/m0/s1

InChIKey

WSOXDOHWHXWKEQ-SFHVURJKSA-N

Compound name

(2S)-5,7-dihydroxy-6-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-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]+	415.17513	199.1
[M+Na]+	437.15707	205.8
[M-H]-	413.16057	202.4
[M+NH4]+	432.20167	207.1
[M+K]+	453.13101	202.4
[M+H-H2O]+	397.16511	191.3
[M+HCOO]-	459.16605	210.6
[M+CH3COO]-	473.18170	222.9
[M+Na-2H]-	435.14252	196.4
[M]+	414.16730	201.9
[M]-	414.16840	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.17513

199.1

[M+Na]+

437.15707

205.8

[M-H]-

413.16057

202.4

[M+NH4]+

432.20167

207.1

[M+K]+

453.13101

202.4

[M+H-H2O]+

397.16511

191.3

[M+HCOO]-

459.16605

210.6

[M+CH3COO]-

473.18170

222.9

[M+Na-2H]-

435.14252

196.4

[M]+

414.16730

201.9

[M]-

414.16840

201.9

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

Laxiflorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe