CID 6437843

Cyanobacterin

Structural Information

Molecular Formula
C23H23ClO6
SMILES
CC(C)[C@]\1([C@H](C(=O)O/C1=C\C2=CC=C(C=C2)OC)CC3=CC4=C(C(=C3)Cl)OCO4)O
InChI
InChI=1S/C23H23ClO6/c1-13(2)23(26)17(8-15-9-18(24)21-19(10-15)28-12-29-21)22(25)30-20(23)11-14-4-6-16(27-3)7-5-14/h4-7,9-11,13,17,26H,8,12H2,1-3H3/b20-11-/t17-,23+/m0/s1
InChIKey
YYPUQBCQRSMSKU-YLBRSAIOSA-N
Compound name
(3R,4R,5Z)-3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-4-propan-2-yloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

24
Patents

430.11832 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12560 202.1
[M+Na]+ 453.10754 210.9
[M-H]- 429.11104 214.0
[M+NH4]+ 448.15214 214.9
[M+K]+ 469.08148 208.6
[M+H-H2O]+ 413.11558 197.7
[M+HCOO]- 475.11652 213.2
[M+CH3COO]- 489.13217 223.8
[M+Na-2H]- 451.09299 199.9
[M]+ 430.11777 209.5
[M]- 430.11887 209.5
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