PubChemLite - 7-acetoxy-7,8-dihydroiodovulone i (C23H33IO6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@]1(C=C(C(=O)[C@@H]1[C@H](/C=C\CCCC(=O)OC)OC(=O)C)I)O

InChI

InChI=1S/C23H33IO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1

InChIKey

PHLDSBOKGDMUEL-WAALSUGPSA-N

Compound name

methyl (Z,7S)-7-acetyloxy-7-[(1R,2S)-2-hydroxy-4-iodo-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

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]+	533.13948	217.7
[M+Na]+	555.12142	214.5
[M-H]-	531.12492	211.6
[M+NH4]+	550.16602	226.3
[M+K]+	571.09536	216.5
[M+H-H2O]+	515.12946	208.6
[M+HCOO]-	577.13040	229.3
[M+CH3COO]-	591.14605	230.6
[M+Na-2H]-	553.10687	199.3
[M]+	532.13165	221.5
[M]-	532.13275	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.13948

217.7

[M+Na]+

555.12142

214.5

[M-H]-

531.12492

211.6

[M+NH4]+

550.16602

226.3

[M+K]+

571.09536

216.5

[M+H-H2O]+

515.12946

208.6

[M+HCOO]-

577.13040

229.3

[M+CH3COO]-

591.14605

230.6

[M+Na-2H]-

553.10687

199.3

[M]+

532.13165

221.5

[M]-

532.13275

221.5

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

7-acetoxy-7,8-dihydroiodovulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe