PubChemLite - 6-deoxohomodolichosterone (C29H50O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+

InChIKey

GQSRIBUSVVSLSQ-FBCYGCLPSA-N

Compound name

17-[(E)-3,4-dihydroxy-5-propan-2-ylhept-5-en-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]+	463.37818	220.4
[M+Na]+	485.36012	218.3
[M-H]-	461.36362	216.9
[M+NH4]+	480.40472	234.3
[M+K]+	501.33406	213.3
[M+H-H2O]+	445.36816	216.9
[M+HCOO]-	507.36910	215.4
[M+CH3COO]-	521.38475	234.5
[M+Na-2H]-	483.34557	209.2
[M]+	462.37035	209.9
[M]-	462.37145	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.37818

220.4

[M+Na]+

485.36012

218.3

[M-H]-

461.36362

216.9

[M+NH4]+

480.40472

234.3

[M+K]+

501.33406

213.3

[M+H-H2O]+

445.36816

216.9

[M+HCOO]-

507.36910

215.4

[M+CH3COO]-

521.38475

234.5

[M+Na-2H]-

483.34557

209.2

[M]+

462.37035

209.9

[M]-

462.37145

209.9

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

6-deoxohomodolichosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe