Bolandiol (C18H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@H]34)O

InChI

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

InChIKey

CMXKUJNZWYTFJN-XFUVECHXSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	277.216196	168.2
[M+Na]+	299.198138	172.3
[M-H]-	275.201644	169.9
[M+NH4]+	294.242743	189.7
[M+K]+	315.172078	166.4
[M+H-H2O]+	259.206180	162.5
[M+HCOO]-	321.207121	176.6
[M+CH3COO]-	335.222771	176.9
[M+Na-2H]-	297.183586	168.1
[M]+	276.20837142	159.0
[M]-	276.20946858	159.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

277.216196

168.2

[M+Na]+

299.198138

172.3

[M-H]-

275.201644

169.9

[M+NH4]+

294.242743

189.7

[M+K]+

315.172078

166.4

[M+H-H2O]+

259.206180

162.5

[M+HCOO]-

321.207121

176.6

[M+CH3COO]-

335.222771

176.9

[M+Na-2H]-

297.183586

168.1

[M]+

276.20837142

159.0

[M]-

276.20946858

159.0

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

Bolandiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe