CID 5468143

Nostoclide ii

Structural Information

Molecular Formula
C21H19ClO3
SMILES
CC(C)C\1=C(C(=O)O/C1=C\C2=CC(=C(C=C2)O)Cl)CC3=CC=CC=C3
InChI
InChI=1S/C21H19ClO3/c1-13(2)20-16(10-14-6-4-3-5-7-14)21(24)25-19(20)12-15-8-9-18(23)17(22)11-15/h3-9,11-13,23H,10H2,1-2H3/b19-12-
InChIKey
FJCMKDBQNWQPBT-UNOMPAQXSA-N
Compound name
(5Z)-3-benzyl-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.10226 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10954 184.7
[M+Na]+ 377.09148 193.7
[M-H]- 353.09498 194.3
[M+NH4]+ 372.13608 198.6
[M+K]+ 393.06542 187.5
[M+H-H2O]+ 337.09952 177.9
[M+HCOO]- 399.10046 200.3
[M+CH3COO]- 413.11611 211.0
[M+Na-2H]- 375.07693 182.8
[M]+ 354.10171 188.3
[M]- 354.10281 188.3
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

No patent data available for this compound.