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]+ 461.32616 216.7
[M+Na]+ 483.30810 220.2
[M-H]- 459.31160 213.9
[M+NH4]+ 478.35270 234.6
[M+K]+ 499.28204 214.6
[M+H-H2O]+ 443.31614 214.2
[M+HCOO]- 505.31708 215.2
[M+CH3COO]- 519.33273 228.0
[M+Na-2H]- 481.29355 215.7
[M]+ 460.31833 211.7
[M]- 460.31943 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.