PubChemLite - (-)-bilobalide (C15H18O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O

InChI

InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1

InChIKey

MOLPUWBMSBJXER-NRSGSQFTSA-N

Compound name

(1S,4R,7S,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

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]+	327.10744	158.5
[M+Na]+	349.08938	162.5
[M+NH4]+	344.13398	167.4
[M+K]+	365.06332	165.6
[M-H]-	325.09288	159.1
[M+Na-2H]-	347.07483	158.2
[M]+	326.09961	159.2
[M]-	326.10071	159.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.10744

158.5

[M+Na]+

349.08938

162.5

[M+NH4]+

344.13398

167.4

[M+K]+

365.06332

165.6

[M-H]-

325.09288

159.1

[M+Na-2H]-

347.07483

158.2

[M]+

326.09961

159.2

[M]-

326.10071

159.2

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

(-)-bilobalide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe