CID 157009756

6-deoxo-25-methyldolichosterone

Structural Information

Molecular Formula
C29H50O4
SMILES
C[C@@H](C1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)(C)C)O)O
InChI
InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23-,24+,25+,26+,28+,29-/m0/s1
InChIKey
LCHQVKGTAJHVHI-DPRYMOCKSA-N
Compound name
(2R,3S,5S,10S,13S)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.3709 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37818 219.1
[M+Na]+ 485.36012 217.7
[M-H]- 461.36362 215.9
[M+NH4]+ 480.40472 233.3
[M+K]+ 501.33406 213.0
[M+H-H2O]+ 445.36816 216.4
[M+HCOO]- 507.36910 213.7
[M+CH3COO]- 521.38475 234.1
[M+Na-2H]- 483.34557 210.8
[M]+ 462.37035 209.1
[M]- 462.37145 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.