PubChemLite - Berkeleydione (C26H32O7)

Structural Information

Molecular Formula

SMILES

CC1=C2CC(=O)OC(C2=CC[C@]3([C@H]1C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C

InChI

InChI=1S/C26H32O7/c1-13-15-11-18(27)33-22(3,4)16(15)9-10-24(6)17(13)12-23(5)14(2)26(24,21(30)32-8)20(29)25(7,31)19(23)28/h9,17,31H,2,10-12H2,1,3-8H3/t17-,23+,24-,25-,26-/m0/s1

InChIKey

RBGYOLFHIDJTOX-VMXKAMJHSA-N

Compound name

methyl (1R,2S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,10-diene-1-carboxylate

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]+	457.22208	191.5
[M+Na]+	479.20402	198.5
[M+NH4]+	474.24862	201.9
[M+K]+	495.17796	188.2
[M-H]-	455.20752	191.3
[M+Na-2H]-	477.18947	194.7
[M]+	456.21425	193.0
[M]-	456.21535	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22208

191.5

[M+Na]+

479.20402

198.5

[M+NH4]+

474.24862

201.9

[M+K]+

495.17796

188.2

[M-H]-

455.20752

191.3

[M+Na-2H]-

477.18947

194.7

[M]+

456.21425

193.0

[M]-

456.21535

193.0

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

Berkeleydione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe