Caudatoside (C21H32O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C2C[C@@](C(=O)[C@@H]2[C@](C13CC3)(C)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H32O9/c1-9-16(30-18-15(26)14(25)13(24)11(7-22)29-18)10-6-19(2,8-23)17(27)12(10)20(3,28)21(9)4-5-21/h10-15,18,22-26,28H,4-8H2,1-3H3/t10?,11-,12-,13-,14+,15-,18+,19+,20+/m1/s1

InChIKey

NIERWTDCCGPRCQ-ZFVALMAISA-N

Compound name

(2S,7S,7aS)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,7a-dihydro-3H-indene-6,1'-cyclopropane]-1-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]+	429.211896	189.8
[M+Na]+	451.193838	198.1
[M-H]-	427.197344	193.0
[M+NH4]+	446.238443	199.7
[M+K]+	467.167778	195.7
[M+H-H2O]+	411.201880	189.7
[M+HCOO]-	473.202821	193.4
[M+CH3COO]-	487.218471	221.0
[M+Na-2H]-	449.179286	189.9
[M]+	428.20407142	193.7
[M]-	428.20516858	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.211896

189.8

[M+Na]+

451.193838

198.1

[M-H]-

427.197344

193.0

[M+NH4]+

446.238443

199.7

[M+K]+

467.167778

195.7

[M+H-H2O]+

411.201880

189.7

[M+HCOO]-

473.202821

193.4

[M+CH3COO]-

487.218471

221.0

[M+Na-2H]-

449.179286

189.9

[M]+

428.20407142

193.7

[M]-

428.20516858

193.7

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

Caudatoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe