PubChemLite - Schembl30271482 (C28H32O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C[C@H]4CC5[C@]3(O2)[C@@](C4=O)(OC5(C)C)CC=C(C)C)C

InChI

InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21?,27+,28-/m0/s1

InChIKey

LWIGRTRTVVPXOZ-PROFRHMCSA-N

Compound name

(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-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]+	465.22716	206.5
[M+Na]+	487.20910	212.4
[M-H]-	463.21260	207.1
[M+NH4]+	482.25370	224.3
[M+K]+	503.18304	208.8
[M+H-H2O]+	447.21714	199.3
[M+HCOO]-	509.21808	206.3
[M+CH3COO]-	523.23373	212.8
[M+Na-2H]-	485.19455	208.4
[M]+	464.21933	212.7
[M]-	464.22043	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22716

206.5

[M+Na]+

487.20910

212.4

[M-H]-

463.21260

207.1

[M+NH4]+

482.25370

224.3

[M+K]+

503.18304

208.8

[M+H-H2O]+

447.21714

199.3

[M+HCOO]-

509.21808

206.3

[M+CH3COO]-

523.23373

212.8

[M+Na-2H]-

485.19455

208.4

[M]+

464.21933

212.7

[M]-

464.22043

212.7

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

Schembl30271482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe