PubChemLite - 19-monoacetyl cincassiol a (C21H30O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC2([C@@]3(CC(=O)OC2([C@@H]1O)[C@@]4([C@]3(CC(=C4)C(C)COC(=O)C)O)O)C)O

InChI

InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1

InChIKey

ZXLMNZQAJGKQBN-HGNCCJQZSA-N

Compound name

2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl]propyl acetate

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]+	411.20134	189.7
[M+Na]+	433.18328	197.1
[M-H]-	409.18678	191.0
[M+NH4]+	428.22788	212.2
[M+K]+	449.15722	194.8
[M+H-H2O]+	393.19132	189.4
[M+HCOO]-	455.19226	195.1
[M+CH3COO]-	469.20791	216.8
[M+Na-2H]-	431.16873	192.7
[M]+	410.19351	191.9
[M]-	410.19461	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.20134

189.7

[M+Na]+

433.18328

197.1

[M-H]-

409.18678

191.0

[M+NH4]+

428.22788

212.2

[M+K]+

449.15722

194.8

[M+H-H2O]+

393.19132

189.4

[M+HCOO]-

455.19226

195.1

[M+CH3COO]-

469.20791

216.8

[M+Na-2H]-

431.16873

192.7

[M]+

410.19351

191.9

[M]-

410.19461

191.9

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

19-monoacetyl cincassiol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe