PubChemLite - 11b,13-dihydrolactucopicrin (C23H24O7)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O

InChI

InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3

InChIKey

ICJJPTZLMALYBH-UHFFFAOYSA-N

Compound name

[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

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]+	413.15948	197.7
[M+Na]+	435.14142	205.2
[M+NH4]+	430.18602	202.0
[M+K]+	451.11536	205.9
[M-H]-	411.14492	199.3
[M+Na-2H]-	433.12687	196.2
[M]+	412.15165	198.9
[M]-	412.15275	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15948

197.7

[M+Na]+

435.14142

205.2

[M+NH4]+

430.18602

202.0

[M+K]+

451.11536

205.9

[M-H]-

411.14492

199.3

[M+Na-2H]-

433.12687

196.2

[M]+

412.15165

198.9

[M]-

412.15275

198.9

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

11b,13-dihydrolactucopicrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe