CID 129892702

5alpha-hydroxy-6beta-[5-(2-amino-ethyl)-imidazol-1-yl]-cholestan-3beta-ol

Structural Information

Molecular Formula
C32H55N3O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)N5C=NC=C5CCN)C
InChI
InChI=1S/C32H55N3O2/c1-21(2)7-6-8-22(3)26-9-10-27-25-17-29(35-20-34-19-23(35)13-16-33)32(37)18-24(36)11-15-31(32,5)28(25)12-14-30(26,27)4/h19-22,24-29,36-37H,6-18,33H2,1-5H3/t22-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1
InChIKey
MQWNXWZJKZJHKE-BULFVYHESA-N
Compound name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[5-(2-aminoethyl)imidazol-1-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.42944 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.43672 233.0
[M+Na]+ 536.41866 233.4
[M-H]- 512.42216 233.3
[M+NH4]+ 531.46326 247.0
[M+K]+ 552.39260 226.3
[M+H-H2O]+ 496.42670 224.9
[M+HCOO]- 558.42764 232.9
[M+CH3COO]- 572.44329 235.3
[M+Na-2H]- 534.40411 223.2
[M]+ 513.42889 225.4
[M]- 513.42999 225.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.