PubChemLite - Podosporin a (C27H36O5)

Structural Information

Molecular Formula

SMILES

C/C=C/C(=O)C(C)C1=CC(=O)C2=C(C1=O)OC34CCC(C(C3CCC(C4(C2)C)C)(C)C)O

InChI

InChI=1S/C27H36O5/c1-7-8-19(28)16(3)17-13-20(29)18-14-26(6)15(2)9-10-21-25(4,5)22(30)11-12-27(21,26)32-24(18)23(17)31/h7-8,13,15-16,21-22,30H,9-12,14H2,1-6H3/b8-7+

InChIKey

UNXQMRVMBDHLTF-BQYQJAHWSA-N

Compound name

16-hydroxy-10,11,15,15-tetramethyl-5-[(E)-3-oxohex-4-en-2-yl]-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione

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]+	441.26358	202.6
[M+Na]+	463.24552	207.9
[M-H]-	439.24902	206.6
[M+NH4]+	458.29012	218.6
[M+K]+	479.21946	204.8
[M+H-H2O]+	423.25356	195.7
[M+HCOO]-	485.25450	206.8
[M+CH3COO]-	499.27015	235.1
[M+Na-2H]-	461.23097	201.1
[M]+	440.25575	200.7
[M]-	440.25685	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.26358

202.6

[M+Na]+

463.24552

207.9

[M-H]-

439.24902

206.6

[M+NH4]+

458.29012

218.6

[M+K]+

479.21946

204.8

[M+H-H2O]+

423.25356

195.7

[M+HCOO]-

485.25450

206.8

[M+CH3COO]-

499.27015

235.1

[M+Na-2H]-

461.23097

201.1

[M]+

440.25575

200.7

[M]-

440.25685

200.7

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

Podosporin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe