Fomentarol a (C28H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O

InChI

InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,10,15,17-21,24,29-32H,9,11-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1

InChIKey

UINOLJHENPVVMP-STGSRIEASA-N

Compound name

(3S,5R,6R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol

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]+	445.331246	213.4
[M+Na]+	467.313188	216.9
[M-H]-	443.316694	211.9
[M+NH4]+	462.357793	232.6
[M+K]+	483.287128	210.8
[M+H-H2O]+	427.321230	209.7
[M+HCOO]-	489.322171	213.8
[M+CH3COO]-	503.337821	228.1
[M+Na-2H]-	465.298636	209.3
[M]+	444.32342142	208.1
[M]-	444.32451858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.331246

213.4

[M+Na]+

467.313188

216.9

[M-H]-

443.316694

211.9

[M+NH4]+

462.357793

232.6

[M+K]+

483.287128

210.8

[M+H-H2O]+

427.321230

209.7

[M+HCOO]-

489.322171

213.8

[M+CH3COO]-

503.337821

228.1

[M+Na-2H]-

465.298636

209.3

[M]+

444.32342142

208.1

[M]-

444.32451858

208.1

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

Fomentarol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe