Teucroxide (C20H26O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@@]23CO[C@@]2(C[C@H](CC3[C@@]14CC(OC4=O)C5=COC=C5)O)CO)O

InChI

InChI=1S/C20H26O7/c1-11-4-16(23)20-10-26-18(20,9-21)6-13(22)5-15(20)19(11)7-14(27-17(19)24)12-2-3-25-8-12/h2-3,8,11,13-16,21-23H,4-7,9-10H2,1H3/t11-,13+,14?,15?,16-,18+,19-,20+/m1/s1

InChIKey

PEEGIHKIWQFTKW-PWEDHXQCSA-N

Compound name

(2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one

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]+	379.175126	176.8
[M+Na]+	401.157068	181.2
[M-H]-	377.160574	185.5
[M+NH4]+	396.201673	187.6
[M+K]+	417.131008	183.4
[M+H-H2O]+	361.165110	170.3
[M+HCOO]-	423.166051	184.0
[M+CH3COO]-	437.181701	186.0
[M+Na-2H]-	399.142516	178.7
[M]+	378.16730142	184.5
[M]-	378.16839858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

176.8

[M+Na]+

401.157068

181.2

[M-H]-

377.160574

185.5

[M+NH4]+

396.201673

187.6

[M+K]+

417.131008

183.4

[M+H-H2O]+

361.165110

170.3

[M+HCOO]-

423.166051

184.0

[M+CH3COO]-

437.181701

186.0

[M+Na-2H]-

399.142516

178.7

[M]+

378.16730142

184.5

[M]-

378.16839858

184.5

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

Teucroxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe