PubChemLite - 6-deoxodolichosterone (C28H48O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3

InChIKey

YCYJLHFHRKUCQX-UHFFFAOYSA-N

Compound name

17-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-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]+	449.36254	215.9
[M+Na]+	471.34448	214.2
[M-H]-	447.34798	212.6
[M+NH4]+	466.38908	230.4
[M+K]+	487.31842	209.4
[M+H-H2O]+	431.35252	212.6
[M+HCOO]-	493.35346	211.3
[M+CH3COO]-	507.36911	232.3
[M+Na-2H]-	469.32993	205.2
[M]+	448.35471	205.2
[M]-	448.35581	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.36254

215.9

[M+Na]+

471.34448

214.2

[M-H]-

447.34798

212.6

[M+NH4]+

466.38908

230.4

[M+K]+

487.31842

209.4

[M+H-H2O]+

431.35252

212.6

[M+HCOO]-

493.35346

211.3

[M+CH3COO]-

507.36911

232.3

[M+Na-2H]-

469.32993

205.2

[M]+

448.35471

205.2

[M]-

448.35581

205.2

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

6-deoxodolichosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe