PubChemLite - Rubriflordilactone a (C28H32O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CCC3=C4CC[C@@H]5[C@]6(CC4=CC(=C23)O[C@@H]1[C@@H]7C=C(C(=O)O7)C)[C@@H](CC(=O)O6)OC5(C)C

InChI

InChI=1S/C28H32O6/c1-13-9-20(32-26(13)30)25-14(2)16-5-6-18-17-7-8-21-27(3,4)33-22-11-23(29)34-28(21,22)12-15(17)10-19(31-25)24(16)18/h9-10,14,16,20-22,25H,5-8,11-12H2,1-4H3/t14-,16+,20-,21-,22+,25-,28+/m0/s1

InChIKey

QFKYMFWLPPOWOB-MPHJNTCLSA-N

Compound name

(5S,8R,12R,18S,19S,20R)-6,6,19-trimethyl-18-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-7,11,17-trioxahexacyclo[14.6.1.02,14.05,12.08,12.020,23]tricosa-1,14,16(23)-trien-10-one

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	206.7
[M+Na]+	487.20910	214.5
[M-H]-	463.21260	221.2
[M+NH4]+	482.25370	224.5
[M+K]+	503.18304	211.4
[M+H-H2O]+	447.21714	207.2
[M+HCOO]-	509.21808	213.8
[M+CH3COO]-	523.23373	216.0
[M+Na-2H]-	485.19455	200.4
[M]+	464.21933	208.2
[M]-	464.22043	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22716

206.7

[M+Na]+

487.20910

214.5

[M-H]-

463.21260

221.2

[M+NH4]+

482.25370

224.5

[M+K]+

503.18304

211.4

[M+H-H2O]+

447.21714

207.2

[M+HCOO]-

509.21808

213.8

[M+CH3COO]-

523.23373

216.0

[M+Na-2H]-

485.19455

200.4

[M]+

464.21933

208.2

[M]-

464.22043

208.2

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

Rubriflordilactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe