PubChemLite - Ciceritol (C19H34O16)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1

InChIKey

ATDWJHOSZLOQDJ-LMKXGGCJSA-N

Compound name

(1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol

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]+	519.19198	213.7
[M+Na]+	541.17392	213.2
[M+NH4]+	536.21852	212.6
[M+K]+	557.14786	218.1
[M-H]-	517.17742	205.1
[M+Na-2H]-	539.15937	230.8
[M]+	518.18415	210.4
[M]-	518.18525	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.19198

213.7

[M+Na]+

541.17392

213.2

[M+NH4]+

536.21852

212.6

[M+K]+

557.14786

218.1

[M-H]-

517.17742

205.1

[M+Na-2H]-

539.15937

230.8

[M]+

518.18415

210.4

[M]-

518.18525

210.4

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

Ciceritol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe