CID 171120150

Ergosta-7,9(11),22e-trien-3beta,5alpha,6beta,14alpha,25-pentol

Structural Information

Molecular Formula
C28H44O5
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O
InChI
InChI=1S/C28H44O5/c1-17(7-8-18(2)24(3,4)31)20-11-14-27(32)22-15-23(30)28(33)16-19(29)9-12-26(28,6)21(22)10-13-25(20,27)5/h7-8,10,15,17-20,23,29-33H,9,11-14,16H2,1-6H3/b8-7+/t17-,18+,19+,20-,23-,25-,26-,27-,28+/m1/s1
InChIKey
FJQJWURRCQWXRQ-GEPFKGMXSA-N
Compound name
(3S,5R,6R,10R,13R,14S,17R)-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.31888 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.326156 216.7
[M+Na]+ 483.308098 220.2
[M-H]- 459.311604 213.9
[M+NH4]+ 478.352703 234.6
[M+K]+ 499.282038 214.6
[M+H-H2O]+ 443.316140 214.2
[M+HCOO]- 505.317081 215.2
[M+CH3COO]- 519.332731 228.0
[M+Na-2H]- 481.293546 215.7
[M]+ 460.31833142 211.7
[M]- 460.31942858 211.7
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.