CID 10988200

1-deoxypentalenic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C

InChI

InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1

InChIKey

DCFDRCCHOOORSB-DSKWVYQCSA-N

Compound name

(1R,2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 234.16199 Da
Monoisotopic Mass: 4.0
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	158.0
[M+Na]+	257.151208	166.1
[M-H]-	233.154714	163.2
[M+NH4]+	252.195813	186.3
[M+K]+	273.125148	162.3
[M+H-H2O]+	217.159250	155.6
[M+HCOO]-	279.160191	176.4
[M+CH3COO]-	293.175841	190.5
[M+Na-2H]-	255.136656	157.1
[M]+	234.16144142	157.0
[M]-	234.16253858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.