PubChemLite - Cyanobacterin (C23H23ClO6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Cyanobacterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe