(2r,4as,6s,7s,8as,10ar)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthrene-2,6-diol (C18H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C([C@@H]1CC[C@@H]3C2=C[C@@H]([C@@H](C3)CO)O)(C)CO)O

InChI

InChI=1S/C18H30O4/c1-17-6-5-16(22)18(2,10-20)15(17)4-3-11-7-12(9-19)14(21)8-13(11)17/h8,11-12,14-16,19-22H,3-7,9-10H2,1-2H3/t11-,12-,14-,15+,16+,17+,18?/m0/s1

InChIKey

XCMUPVIUNPZOLU-AKTXWISZSA-N

Compound name

(2R,4aS,6S,7S,8aS,10aR)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthrene-2,6-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]+	311.221696	176.1
[M+Na]+	333.203638	181.0
[M-H]-	309.207144	174.8
[M+NH4]+	328.248243	194.6
[M+K]+	349.177578	176.2
[M+H-H2O]+	293.211680	171.4
[M+HCOO]-	355.212621	182.7
[M+CH3COO]-	369.228271	200.1
[M+Na-2H]-	331.189086	177.3
[M]+	310.21387142	169.5
[M]-	310.21496858	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.221696

176.1

[M+Na]+

333.203638

181.0

[M-H]-

309.207144

174.8

[M+NH4]+

328.248243

194.6

[M+K]+

349.177578

176.2

[M+H-H2O]+

293.211680

171.4

[M+HCOO]-

355.212621

182.7

[M+CH3COO]-

369.228271

200.1

[M+Na-2H]-

331.189086

177.3

[M]+

310.21387142

169.5

[M]-

310.21496858

169.5

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

(2r,4as,6s,7s,8as,10ar)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,6,7,8,8a,9,10,10a-decahydrophenanthrene-2,6-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe