PubChemLite - Tutin (C15H18O6)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O

InChI

InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1

InChIKey

CCAZWUJBLXKBAY-ULZPOIKGSA-N

Compound name

(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-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]+	295.11763	148.7
[M+Na]+	317.09957	159.8
[M+NH4]+	312.14417	160.3
[M+K]+	333.07351	159.0
[M-H]-	293.10307	164.6
[M+Na-2H]-	315.08502	154.9
[M]+	294.10980	157.3
[M]-	294.11090	157.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

295.11763

148.7

[M+Na]+

317.09957

159.8

[M+NH4]+

312.14417

160.3

[M+K]+

333.07351

159.0

[M-H]-

293.10307

164.6

[M+Na-2H]-

315.08502

154.9

[M]+

294.10980

157.3

[M]-

294.11090

157.3

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

Tutin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe