PubChemLite - [(1s,2r,4s,10r,11r,16r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate (C28H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)C(C5(CC3)C)C6=COC=C6)C)C

InChI

InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20?,21?,23-,25-,26?,27+,28-/m1/s1

InChIKey

NEYCGDYQBQONFC-AMVLTCCSSA-N

Compound name

[(1S,2R,4S,10R,11R,16R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-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]+	467.24281	201.0
[M+Na]+	489.22475	211.5
[M-H]-	465.22825	212.1
[M+NH4]+	484.26935	218.4
[M+K]+	505.19869	211.0
[M+H-H2O]+	449.23279	197.9
[M+HCOO]-	511.23373	206.4
[M+CH3COO]-	525.24938	210.5
[M+Na-2H]-	487.21020	202.2
[M]+	466.23498	209.1
[M]-	466.23608	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24281

201.0

[M+Na]+

489.22475

211.5

[M-H]-

465.22825

212.1

[M+NH4]+

484.26935

218.4

[M+K]+

505.19869

211.0

[M+H-H2O]+

449.23279

197.9

[M+HCOO]-

511.23373

206.4

[M+CH3COO]-

525.24938

210.5

[M+Na-2H]-

487.21020

202.2

[M]+

466.23498

209.1

[M]-

466.23608

209.1

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

[(1s,2r,4s,10r,11r,16r)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe