PubChemLite - Pseudolaric acid a (C22H28O6)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O

InChI

InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1

InChIKey

GOHMRMDXUXWCDQ-MPVZDDSSSA-N

Compound name

(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

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]+	389.19588	183.8
[M+Na]+	411.17782	188.0
[M+NH4]+	406.22242	191.2
[M+K]+	427.15176	183.1
[M-H]-	387.18132	182.8
[M+Na-2H]-	409.16327	185.5
[M]+	388.18805	184.1
[M]-	388.18915	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.19588

183.8

[M+Na]+

411.17782

188.0

[M+NH4]+

406.22242

191.2

[M+K]+

427.15176

183.1

[M-H]-

387.18132

182.8

[M+Na-2H]-

409.16327

185.5

[M]+

388.18805

184.1

[M]-

388.18915

184.1

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

Pseudolaric acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe