PubChemLite - Methandriol (C20H32O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O

InChI

InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1

InChIKey

WRWBCPJQPDHXTJ-DTMQFJJTSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	305.24751	177.8
[M+Na]+	327.22945	183.6
[M-H]-	303.23295	179.8
[M+NH4]+	322.27405	202.3
[M+K]+	343.20339	177.2
[M+H-H2O]+	287.23749	172.1
[M+HCOO]-	349.23843	185.4
[M+CH3COO]-	363.25408	186.5
[M+Na-2H]-	325.21490	178.8
[M]+	304.23968	170.2
[M]-	304.24078	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.24751

177.8

[M+Na]+

327.22945

183.6

[M-H]-

303.23295

179.8

[M+NH4]+

322.27405

202.3

[M+K]+

343.20339

177.2

[M+H-H2O]+

287.23749

172.1

[M+HCOO]-

349.23843

185.4

[M+CH3COO]-

363.25408

186.5

[M+Na-2H]-

325.21490

178.8

[M]+

304.23968

170.2

[M]-

304.24078

170.2

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

Methandriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe