CID 5284298

24-nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol

Structural Information

Molecular Formula
C23H40O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)C(CO)O
InChI
InChI=1S/C23H40O5/c1-12(19(27)11-24)15-4-5-16-21-17(10-20(28)23(15,16)3)22(2)7-6-14(25)8-13(22)9-18(21)26/h12-21,24-28H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18+,19?,20-,21-,22-,23+/m0/s1
InChIKey
UHRXWDYIMNNWLV-YORLSYTHSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-3,4-dihydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

396.28757 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.29485 200.0
[M+Na]+ 419.27679 201.5
[M-H]- 395.28029 196.8
[M+NH4]+ 414.32139 216.6
[M+K]+ 435.25073 196.3
[M+H-H2O]+ 379.28483 196.6
[M+HCOO]- 441.28577 198.6
[M+CH3COO]- 455.30142 217.2
[M+Na-2H]- 417.26224 194.4
[M]+ 396.28702 190.6
[M]- 396.28812 190.6
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

patents stripe