PubChemLite - Ustusoic acid b (C23H30O6)

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)C=O

InChI

InChI=1S/C23H30O6/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/h5-9,11,14-15,17,19,28H,10,12-13H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23+/m1/s1

InChIKey

YOWISNGQSRPIPP-XLDMSTKGSA-N

Compound name

(1S,4R,4aS,8aS)-2-formyl-1-hydroxy-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]+	403.21150	191.1
[M+Na]+	425.19344	196.6
[M-H]-	401.19694	191.5
[M+NH4]+	420.23804	207.8
[M+K]+	441.16738	192.2
[M+H-H2O]+	385.20148	187.6
[M+HCOO]-	447.20242	202.1
[M+CH3COO]-	461.21807	218.3
[M+Na-2H]-	423.17889	190.9
[M]+	402.20367	191.5
[M]-	402.20477	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

191.1

[M+Na]+

425.19344

196.6

[M-H]-

401.19694

191.5

[M+NH4]+

420.23804

207.8

[M+K]+

441.16738

192.2

[M+H-H2O]+

385.20148

187.6

[M+HCOO]-

447.20242

202.1

[M+CH3COO]-

461.21807

218.3

[M+Na-2H]-

423.17889

190.9

[M]+

402.20367

191.5

[M]-

402.20477

191.5

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

Ustusoic acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe