CID 6478027

Litseaverticillol d

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=C[C@@H]([C@H](C1=O)/C=C(\C)/C/C=C/C(C)(C)O)O
InChI
InChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)8-12-13(16)9-11(2)14(12)17/h5,7-9,12-13,16,18H,6H2,1-4H3/b7-5+,10-8+/t12-,13+/m1/s1
InChIKey
BYCYEWSQFFBUSU-AYJMRYRBSA-N
Compound name
(4S,5R)-4-hydroxy-5-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-2-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.15689 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 160.4
[M+Na]+ 273.146108 167.1
[M-H]- 249.149614 161.3
[M+NH4]+ 268.190713 178.8
[M+K]+ 289.120048 163.1
[M+H-H2O]+ 233.154150 156.3
[M+HCOO]- 295.155091 177.9
[M+CH3COO]- 309.170741 191.6
[M+Na-2H]- 271.131556 159.2
[M]+ 250.15634142 160.1
[M]- 250.15743858 160.1
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

No patent data available for this compound.