CID 146672907

Asperaculane d

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

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

InChI

InChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/b12-11+/t13-,15-/m1/s1

InChIKey

KFDDUAXEWGCSIT-QXFGWPSGSA-N

Compound name

(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.16199 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

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]+	235.169266	153.0
[M+Na]+	257.151208	157.0
[M-H]-	233.154714	156.8
[M+NH4]+	252.195813	173.6
[M+K]+	273.125148	156.8
[M+H-H2O]+	217.159250	149.4
[M+HCOO]-	279.160191	168.6
[M+CH3COO]-	293.175841	191.8
[M+Na-2H]-	255.136656	152.8
[M]+	234.16144142	146.5
[M]-	234.16253858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.