PubChemLite - Austrobuxusin k (C20H28O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@]1(C[C@]2([C@H]3[C@H](O3)[C@@]4([C@]2([C@@H]([C@H]5[C@H]([C@@H]4C(=O)O5)C(C)C)O)C)O)OC1=O)O)OC

InChI

InChI=1S/C20H28O9/c1-7(2)9-10-15(22)27-11(9)12(21)17(4)19(13-14(28-13)20(10,17)25)6-18(24,8(3)26-5)16(23)29-19/h7-14,21,24-25H,6H2,1-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1

InChIKey

GYLVJXZPOTYBBV-QNZLSBQNSA-N

Compound name

(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12S)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-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]+	413.18062	182.8
[M+Na]+	435.16256	192.8
[M-H]-	411.16606	187.9
[M+NH4]+	430.20716	199.4
[M+K]+	451.13650	192.6
[M+H-H2O]+	395.17060	187.1
[M+HCOO]-	457.17154	184.7
[M+CH3COO]-	471.18719	223.7
[M+Na-2H]-	433.14801	185.6
[M]+	412.17279	193.2
[M]-	412.17389	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18062

182.8

[M+Na]+

435.16256

192.8

[M-H]-

411.16606

187.9

[M+NH4]+

430.20716

199.4

[M+K]+

451.13650

192.6

[M+H-H2O]+

395.17060

187.1

[M+HCOO]-

457.17154

184.7

[M+CH3COO]-

471.18719

223.7

[M+Na-2H]-

433.14801

185.6

[M]+

412.17279

193.2

[M]-

412.17389

193.2

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

Austrobuxusin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe