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
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 |