PubChemLite - Cyclohexanonhelveticosid [german] (C35H50O9)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC8(O2)CCCCC8

InChI

InChI=1S/C35H50O9/c1-21-30-27(43-34(44-30)10-4-3-5-11-34)17-29(41-21)42-23-6-13-32(20-36)25-7-12-31(2)24(22-16-28(37)40-19-22)9-15-35(31,39)26(25)8-14-33(32,38)18-23/h16,20-21,23-27,29-30,38-39H,3-15,17-19H2,1-2H3

InChIKey

ZUVIBPJLHNVGBJ-UHFFFAOYSA-N

Compound name

5,14-dihydroxy-13-methyl-3-(4-methylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl)oxy-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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]+	615.35274	234.7
[M+Na]+	637.33468	236.0
[M-H]-	613.33818	244.5
[M+NH4]+	632.37928	247.2
[M+K]+	653.30862	234.9
[M+H-H2O]+	597.34272	228.4
[M+HCOO]-	659.34366	226.9
[M+CH3COO]-	673.35931	237.4
[M+Na-2H]-	635.32013	227.7
[M]+	614.34491	227.6
[M]-	614.34601	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.35274

234.7

[M+Na]+

637.33468

236.0

[M-H]-

613.33818

244.5

[M+NH4]+

632.37928

247.2

[M+K]+

653.30862

234.9

[M+H-H2O]+

597.34272

228.4

[M+HCOO]-

659.34366

226.9

[M+CH3COO]-

673.35931

237.4

[M+Na-2H]-

635.32013

227.7

[M]+

614.34491

227.6

[M]-

614.34601

227.6

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

Cyclohexanonhelveticosid [german]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe