CID 142437395

Chebi:234454

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@H](C2)O3)C(=O)O)C)C

InChI

InChI=1S/C15H22O3/c1-9(2)10-4-6-14(3)8-12-15(18-12,13(16)17)7-5-11(10)14/h11-12H,4-8H2,1-3H3,(H,16,17)/t11-,12-,14+,15+/m0/s1

InChIKey

XVYKKOGOGAVXGC-DDHJSBNISA-N

Compound name

(1aS,2aR,5aR,7aR)-2a-methyl-5-propan-2-ylidene-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-7a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.15689 Da
Monoisotopic Mass: 2.8
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]+	251.164166	150.8
[M+Na]+	273.146108	157.1
[M-H]-	249.149614	156.6
[M+NH4]+	268.190713	167.4
[M+K]+	289.120048	157.4
[M+H-H2O]+	233.154150	148.2
[M+HCOO]-	295.155091	162.9
[M+CH3COO]-	309.170741	196.8
[M+Na-2H]-	271.131556	153.8
[M]+	250.15634142	149.4
[M]-	250.15743858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe