PubChemLite - Berkeleyone a (C26H38O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C)O

InChI

InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1

InChIKey

NNHHTFDBMMPBSL-JFPRQHOTSA-N

Compound name

methyl (1R,2S,5S,7R,10S,11S,13R,15S)-7,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-14,16-dioxotetracyclo[11.3.1.02,11.05,10]heptadecane-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]+	447.27413	195.0
[M+Na]+	469.25607	203.6
[M-H]-	445.25957	195.4
[M+NH4]+	464.30067	218.2
[M+K]+	485.23001	199.9
[M+H-H2O]+	429.26411	190.8
[M+HCOO]-	491.26505	196.4
[M+CH3COO]-	505.28070	233.8
[M+Na-2H]-	467.24152	198.6
[M]+	446.26630	194.6
[M]-	446.26740	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.27413

195.0

[M+Na]+

469.25607

203.6

[M-H]-

445.25957

195.4

[M+NH4]+

464.30067

218.2

[M+K]+

485.23001

199.9

[M+H-H2O]+

429.26411

190.8

[M+HCOO]-

491.26505

196.4

[M+CH3COO]-

505.28070

233.8

[M+Na-2H]-

467.24152

198.6

[M]+

446.26630

194.6

[M]-

446.26740

194.6

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

Berkeleyone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe