PubChemLite - Peyssonol a (C22H29BrO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2CC3=CC(=C(C=C3O)C=O)O)(C)C)Br

InChI

InChI=1S/C22H29BrO3/c1-13-5-6-19-21(2,3)20(23)7-8-22(19,4)16(13)9-14-10-18(26)15(12-24)11-17(14)25/h10-12,16,19-20,25-26H,1,5-9H2,2-4H3/t16-,19-,20+,22-/m1/s1

InChIKey

KYHAUNCXNLJHDG-ALOBAPJISA-N

Compound name

4-[[(1R,4aS,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde

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]+	421.13728	192.0
[M+Na]+	443.11922	201.5
[M-H]-	419.12272	198.7
[M+NH4]+	438.16382	210.2
[M+K]+	459.09316	188.3
[M+H-H2O]+	403.12726	192.2
[M+HCOO]-	465.12820	201.8
[M+CH3COO]-	479.14385	220.7
[M+Na-2H]-	441.10467	192.0
[M]+	420.12945	207.2
[M]-	420.13055	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.13728

192.0

[M+Na]+

443.11922

201.5

[M-H]-

419.12272

198.7

[M+NH4]+

438.16382

210.2

[M+K]+

459.09316

188.3

[M+H-H2O]+

403.12726

192.2

[M+HCOO]-

465.12820

201.8

[M+CH3COO]-

479.14385

220.7

[M+Na-2H]-

441.10467

192.0

[M]+

420.12945

207.2

[M]-

420.13055

207.2

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

Peyssonol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe