PubChemLite - Lactupicrin (C23H22O7)

Structural Information

Molecular Formula

SMILES

CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

InChI

InChI=1S/C23H22O7/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/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3

InChIKey

UMVSOHBRAQTGQI-UHFFFAOYSA-N

Compound name

[9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[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]+	411.14385	195.4
[M+Na]+	433.12579	201.9
[M-H]-	409.12929	204.1
[M+NH4]+	428.17039	208.5
[M+K]+	449.09973	202.2
[M+H-H2O]+	393.13383	192.2
[M+HCOO]-	455.13477	209.8
[M+CH3COO]-	469.15042	222.7
[M+Na-2H]-	431.11124	190.9
[M]+	410.13602	196.0
[M]-	410.13712	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

195.4

[M+Na]+

433.12579

201.9

[M-H]-

409.12929

204.1

[M+NH4]+

428.17039

208.5

[M+K]+

449.09973

202.2

[M+H-H2O]+

393.13383

192.2

[M+HCOO]-

455.13477

209.8

[M+CH3COO]-

469.15042

222.7

[M+Na-2H]-

431.11124

190.9

[M]+

410.13602

196.0

[M]-

410.13712

196.0

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

Lactupicrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe