PubChemLite - (-)-12-oxocalanolide b (C22H24O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@H]([C@@H](O4)C)C

InChI

InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12-/m0/s1

InChIKey

HQVBDUZROQMWRN-RYUDHWBXSA-N

Compound name

(16S,17S)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-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]+	369.16966	187.2
[M+Na]+	391.15160	198.7
[M-H]-	367.15510	196.2
[M+NH4]+	386.19620	201.7
[M+K]+	407.12554	197.9
[M+H-H2O]+	351.15964	179.0
[M+HCOO]-	413.16058	200.2
[M+CH3COO]-	427.17623	224.1
[M+Na-2H]-	389.13705	192.2
[M]+	368.16183	194.4
[M]-	368.16293	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.16966

187.2

[M+Na]+

391.15160

198.7

[M-H]-

367.15510

196.2

[M+NH4]+

386.19620

201.7

[M+K]+

407.12554

197.9

[M+H-H2O]+

351.15964

179.0

[M+HCOO]-

413.16058

200.2

[M+CH3COO]-

427.17623

224.1

[M+Na-2H]-

389.13705

192.2

[M]+

368.16183

194.4

[M]-

368.16293

194.4

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

(-)-12-oxocalanolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe