CID 6436280

Appenolide b

Structural Information

Molecular Formula
C14H22O3
SMILES
CC1=C(COC1=O)/C=C/CCCCCC(C)O
InChI
InChI=1S/C14H22O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9,11,15H,3-6,8,10H2,1-2H3/b9-7+
InChIKey
XJNVZUVIGOZMFT-VQHVLOKHSA-N
Compound name
3-[(E)-8-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

238.15689 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 158.6
[M+Na]+ 261.14611 164.6
[M-H]- 237.14961 160.9
[M+NH4]+ 256.19071 176.4
[M+K]+ 277.12005 162.5
[M+H-H2O]+ 221.15415 153.2
[M+HCOO]- 283.15509 178.4
[M+CH3COO]- 297.17074 191.0
[M+Na-2H]- 259.13156 158.9
[M]+ 238.15634 161.3
[M]- 238.15744 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe