PubChemLite - Sinulobatin a (C22H30O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2C[C@H]([C@H](C3=C2[C@@H]([C@H](C1=O)C=C(C)C)C(=C)CC3)C)OC(=O)C

InChI

InChI=1S/C22H30O3/c1-11(2)9-18-20-12(3)7-8-16-13(4)19(25-15(6)23)10-17(21(16)20)14(5)22(18)24/h9,13-14,17-20H,3,7-8,10H2,1-2,4-6H3/t13-,14-,17-,18+,19+,20+/m0/s1

InChIKey

GPKYQTWWGVHMSD-XYTVEFIISA-N

Compound name

[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-5-oxo-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate

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]+	343.22676	181.9
[M+Na]+	365.20870	187.0
[M-H]-	341.21220	185.1
[M+NH4]+	360.25330	198.3
[M+K]+	381.18264	182.5
[M+H-H2O]+	325.21674	175.8
[M+HCOO]-	387.21768	192.0
[M+CH3COO]-	401.23333	221.1
[M+Na-2H]-	363.19415	177.3
[M]+	342.21893	179.8
[M]-	342.22003	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

181.9

[M+Na]+

365.20870

187.0

[M-H]-

341.21220

185.1

[M+NH4]+

360.25330

198.3

[M+K]+

381.18264

182.5

[M+H-H2O]+

325.21674

175.8

[M+HCOO]-

387.21768

192.0

[M+CH3COO]-

401.23333

221.1

[M+Na-2H]-

363.19415

177.3

[M]+

342.21893

179.8

[M]-

342.22003

179.8

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

Sinulobatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe