CID 73118466

Cyclocalopin b

Structural Information

Molecular Formula

C₁₉H₂₆O₈

SMILES

CC1COC(=O)C2C1C3(CC=C(C(C3OC(=O)C)OC(=O)C)C)C(O2)(C)O

InChI

InChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3

InChIKey

OAMXBKFTDLDKCN-UHFFFAOYSA-N

Compound name

(6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 382.16278 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

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]+	383.170056	181.8
[M+Na]+	405.151998	188.8
[M-H]-	381.155504	188.0
[M+NH4]+	400.196603	197.8
[M+K]+	421.125938	190.1
[M+H-H2O]+	365.160040	178.4
[M+HCOO]-	427.160981	192.6
[M+CH3COO]-	441.176631	217.7
[M+Na-2H]-	403.137446	182.2
[M]+	382.16223142	185.5
[M]-	382.16332858	185.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.