CID 44150735

Einecs 300-990-7

Structural Information

Molecular Formula

C₁₇H₂₆O₃

SMILES

C[C@@H]1CC[C@H](C(C1)[C@@]2(CC=CC=C2O)C(=O)O)C(C)C

InChI

InChI=1S/C17H26O3/c1-11(2)13-8-7-12(3)10-14(13)17(16(19)20)9-5-4-6-15(17)18/h4-6,11-14,18H,7-10H2,1-3H3,(H,19,20)/t12-,13+,14?,17-/m1/s1

InChIKey

HHJUQKQNWTWFHP-DVJFUJMWSA-N

Compound name

(1R)-2-hydroxy-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]cyclohexa-2,4-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.1882 Da
Monoisotopic Mass: 5.2
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]+	279.195476	167.3
[M+Na]+	301.177418	171.0
[M-H]-	277.180924	170.4
[M+NH4]+	296.222023	183.8
[M+K]+	317.151358	168.1
[M+H-H2O]+	261.185460	161.6
[M+HCOO]-	323.186401	180.6
[M+CH3COO]-	337.202051	197.6
[M+Na-2H]-	299.162866	165.7
[M]+	278.18765142	162.0
[M]-	278.18874858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.