PubChemLite - Clausmarin a (C24H30O5)

Structural Information

Molecular Formula

SMILES

CC12CCC(OC1CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C)C(C)(C)O

InChI

InChI=1S/C24H30O5/c1-7-22(2,3)16-11-14-10-15-12-20-24(6,9-8-19(28-20)23(4,5)26)29-18(15)13-17(14)27-21(16)25/h7,10-11,13,19-20,26H,1,8-9,12H2,2-6H3

InChIKey

KQYZOQQWBTXSDF-UHFFFAOYSA-N

Compound name

6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-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]+	399.21660	195.8
[M+Na]+	421.19854	202.9
[M-H]-	397.20204	201.8
[M+NH4]+	416.24314	207.5
[M+K]+	437.17248	202.3
[M+H-H2O]+	381.20658	188.7
[M+HCOO]-	443.20752	202.1
[M+CH3COO]-	457.22317	225.3
[M+Na-2H]-	419.18399	203.3
[M]+	398.20877	198.5
[M]-	398.20987	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21660

195.8

[M+Na]+

421.19854

202.9

[M-H]-

397.20204

201.8

[M+NH4]+

416.24314

207.5

[M+K]+

437.17248

202.3

[M+H-H2O]+

381.20658

188.7

[M+HCOO]-

443.20752

202.1

[M+CH3COO]-

457.22317

225.3

[M+Na-2H]-

419.18399

203.3

[M]+

398.20877

198.5

[M]-

398.20987

198.5

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

Clausmarin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe