PubChemLite - Hypoestoxide (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@]2([C@@H](O2)CC[C@]3([C@@H](O3)C[C@@H]4CC(=O)C(=C)[C@@H]1C4(C)C)C)C

InChI

InChI=1S/C22H32O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h14,16-19H,1,7-11H2,2-6H3/t14-,16+,17-,18-,19-,21-,22-/m0/s1

InChIKey

HNPAHGHFONBTLV-KSJQNFQUSA-N

Compound name

[(1R,3S,5S,8S,10S,12R,13S)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-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]+	377.23226	191.7
[M+Na]+	399.21420	198.4
[M-H]-	375.21770	195.3
[M+NH4]+	394.25880	197.3
[M+K]+	415.18814	202.6
[M+H-H2O]+	359.22224	192.4
[M+HCOO]-	421.22318	194.1
[M+CH3COO]-	435.23883	224.5
[M+Na-2H]-	397.19965	192.4
[M]+	376.22443	197.4
[M]-	376.22553	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

191.7

[M+Na]+

399.21420

198.4

[M-H]-

375.21770

195.3

[M+NH4]+

394.25880

197.3

[M+K]+

415.18814

202.6

[M+H-H2O]+

359.22224

192.4

[M+HCOO]-

421.22318

194.1

[M+CH3COO]-

435.23883

224.5

[M+Na-2H]-

397.19965

192.4

[M]+

376.22443

197.4

[M]-

376.22553

197.4

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

Hypoestoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe