PubChemLite - Coleone p (C22H30O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@]12[C@H](C(=O)C3=C(C2=O)[C@@H]([C@H](C4[C@@]3(CCCC4(C)C)C)O)O)OC(=O)C

InChI

InChI=1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17?,19-,21+,22+/m0/s1

InChIKey

KRQFDWCFMSSEAM-LYDGKILTSA-N

Compound name

[(2S,2'S,3R,4bS,9S,10S)-9,10-dihydroxy-2',4b,8,8-tetramethyl-1,4-dioxospiro[5,6,7,8a,9,10-hexahydro-3H-phenanthrene-2,1'-cyclopropane]-3-yl] 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]+	391.21150	190.2
[M+Na]+	413.19344	199.8
[M-H]-	389.19694	194.9
[M+NH4]+	408.23804	204.5
[M+K]+	429.16738	196.8
[M+H-H2O]+	373.20148	187.2
[M+HCOO]-	435.20242	196.7
[M+CH3COO]-	449.21807	223.5
[M+Na-2H]-	411.17889	190.4
[M]+	390.20367	193.1
[M]-	390.20477	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

190.2

[M+Na]+

413.19344

199.8

[M-H]-

389.19694

194.9

[M+NH4]+

408.23804

204.5

[M+K]+

429.16738

196.8

[M+H-H2O]+

373.20148

187.2

[M+HCOO]-

435.20242

196.7

[M+CH3COO]-

449.21807

223.5

[M+Na-2H]-

411.17889

190.4

[M]+

390.20367

193.1

[M]-

390.20477

193.1

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

Coleone p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe