PubChemLite - 16-epi-austrobuxusin b (C20H26O9)

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/C20H26O9/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/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11+,12+,13+,14-,17-,18-,19+,20-/m0/s1

InChIKey

SJDDNCVEBCKPTR-QNZLSBQNSA-N

Compound name

(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-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]+	411.16496	182.2
[M+Na]+	433.14690	192.5
[M-H]-	409.15040	187.4
[M+NH4]+	428.19150	198.8
[M+K]+	449.12084	191.7
[M+H-H2O]+	393.15494	186.6
[M+HCOO]-	455.15588	184.3
[M+CH3COO]-	469.17153	223.2
[M+Na-2H]-	431.13235	185.0
[M]+	410.15713	192.0
[M]-	410.15823	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.16496

182.2

[M+Na]+

433.14690

192.5

[M-H]-

409.15040

187.4

[M+NH4]+

428.19150

198.8

[M+K]+

449.12084

191.7

[M+H-H2O]+

393.15494

186.6

[M+HCOO]-

455.15588

184.3

[M+CH3COO]-

469.17153

223.2

[M+Na-2H]-

431.13235

185.0

[M]+

410.15713

192.0

[M]-

410.15823

192.0

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

16-epi-austrobuxusin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe