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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 150.8
[M+Na]+ 273.14611 157.1
[M-H]- 249.14961 156.6
[M+NH4]+ 268.19071 167.4
[M+K]+ 289.12005 157.4
[M+H-H2O]+ 233.15415 148.2
[M+HCOO]- 295.15509 162.9
[M+CH3COO]- 309.17074 196.8
[M+Na-2H]- 271.13156 153.8
[M]+ 250.15634 149.4
[M]- 250.15744 149.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe