PubChemLite - Ustusoic acid a (C23H32O6)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C([C@@]([C@@]2([C@@H]1C(CCC2)(C)C)C)(C(=O)O)O)CO

InChI

InChI=1S/C23H32O6/c1-5-6-7-8-9-11-18(25)29-17-14-16(15-24)23(28,20(26)27)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,24,28H,10,12-13,15H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23+/m1/s1

InChIKey

WQJXWXRSOBXAGZ-XLDMSTKGSA-N

Compound name

(1S,4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic 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]+	405.22716	194.1
[M+Na]+	427.20910	198.9
[M-H]-	403.21260	193.0
[M+NH4]+	422.25370	210.1
[M+K]+	443.18304	194.4
[M+H-H2O]+	387.21714	190.8
[M+HCOO]-	449.21808	203.3
[M+CH3COO]-	463.23373	216.9
[M+Na-2H]-	425.19455	193.3
[M]+	404.21933	193.4
[M]-	404.22043	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22716

194.1

[M+Na]+

427.20910

198.9

[M-H]-

403.21260

193.0

[M+NH4]+

422.25370

210.1

[M+K]+

443.18304

194.4

[M+H-H2O]+

387.21714

190.8

[M+HCOO]-

449.21808

203.3

[M+CH3COO]-

463.23373

216.9

[M+Na-2H]-

425.19455

193.3

[M]+

404.21933

193.4

[M]-

404.22043

193.4

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

Ustusoic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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