Ginsenoyne n (C32H46O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC1C(O1)CC#CC#CC2=CCC3CC/C(=C\C4C(C4(C)C)CCC3(O2)C)/C

InChI

InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-

InChIKey

VJQQQMJLGGRJCG-VHXPQNKSSA-N

Compound name

(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,6]pentadeca-7,13-diene

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]+	463.35708	180.1
[M+Na]+	485.33902	201.4
[M-H]-	461.34252	188.5
[M+NH4]+	480.38362	186.0
[M+K]+	501.31296	187.7
[M+H-H2O]+	445.34706	178.0
[M+HCOO]-	507.34800	185.5
[M+CH3COO]-	521.36365	244.4
[M+Na-2H]-	483.32447	182.9
[M]+	462.34925	182.1
[M]-	462.35035	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.35708

180.1

[M+Na]+

485.33902

201.4

[M-H]-

461.34252

188.5

[M+NH4]+

480.38362

186.0

[M+K]+

501.31296

187.7

[M+H-H2O]+

445.34706

178.0

[M+HCOO]-

507.34800

185.5

[M+CH3COO]-

521.36365

244.4

[M+Na-2H]-

483.32447

182.9

[M]+

462.34925

182.1

[M]-

462.35035

182.1

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

Ginsenoyne n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe