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]+	413.159476	196.2
[M+Na]+	435.141418	202.4
[M-H]-	411.144924	204.9
[M+NH4]+	430.186023	209.3
[M+K]+	451.115358	203.3
[M+H-H2O]+	395.149460	192.9
[M+HCOO]-	457.150401	210.4
[M+CH3COO]-	471.166051	223.2
[M+Na-2H]-	433.126866	191.7
[M]+	412.15165142	197.4
[M]-	412.15274858	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.159476

196.2

[M+Na]+

435.141418

202.4

[M-H]-

411.144924

204.9

[M+NH4]+

430.186023

209.3

[M+K]+

451.115358

203.3

[M+H-H2O]+

395.149460

192.9

[M+HCOO]-

457.150401

210.4

[M+CH3COO]-

471.166051

223.2

[M+Na-2H]-

433.126866

191.7

[M]+

412.15165142

197.4

[M]-

412.15274858

197.4

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