PubChemLite - 20-deoxyingenol 3-angelate (C25H34O5)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)C)O)O)C

InChI

InChI=1S/C25H34O5/c1-8-12(2)22(28)30-21-14(4)11-24-15(5)10-17-18(23(17,6)7)16(20(24)27)9-13(3)19(26)25(21,24)29/h8-9,11,15-19,21,26,29H,10H2,1-7H3/b12-8-/t15-,16+,17-,18+,19-,21+,24+,25+/m1/s1

InChIKey

UQOWJJGOQJONCI-MZRDIQIISA-N

Compound name

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-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]+	415.24791	187.7
[M+Na]+	437.22985	196.6
[M-H]-	413.23335	193.9
[M+NH4]+	432.27445	201.0
[M+K]+	453.20379	193.3
[M+H-H2O]+	397.23789	187.8
[M+HCOO]-	459.23883	195.0
[M+CH3COO]-	473.25448	231.6
[M+Na-2H]-	435.21530	186.5
[M]+	414.24008	189.7
[M]-	414.24118	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.24791

187.7

[M+Na]+

437.22985

196.6

[M-H]-

413.23335

193.9

[M+NH4]+

432.27445

201.0

[M+K]+

453.20379

193.3

[M+H-H2O]+

397.23789

187.8

[M+HCOO]-

459.23883

195.0

[M+CH3COO]-

473.25448

231.6

[M+Na-2H]-

435.21530

186.5

[M]+

414.24008

189.7

[M]-

414.24118

189.7

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

20-deoxyingenol 3-angelate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe