CID 171120149

Ergosta-7,22e-dien-3beta,5alpha,6beta,9alpha,14alpha,25-hexol

Structural Information

Molecular Formula
C28H46O6
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C)O
InChI
InChI=1S/C28H46O6/c1-17(7-8-18(2)23(3,4)31)20-10-12-26(32)21-15-22(30)28(34)16-19(29)9-11-25(28,6)27(21,33)14-13-24(20,26)5/h7-8,15,17-20,22,29-34H,9-14,16H2,1-6H3/b8-7+/t17-,18+,19+,20-,22-,24-,25-,26-,27-,28+/m1/s1
InChIKey
WUGVEUQPAGDHKP-NOORCJTRSA-N
Compound name
(3S,5R,6R,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,5,6,9,14-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.32944 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.33672 219.8
[M+Na]+ 501.31866 223.2
[M-H]- 477.32216 215.5
[M+NH4]+ 496.36326 238.1
[M+K]+ 517.29260 218.2
[M+H-H2O]+ 461.32670 218.6
[M+HCOO]- 523.32764 215.6
[M+CH3COO]- 537.34329 228.8
[M+Na-2H]- 499.30411 219.9
[M]+ 478.32889 214.3
[M]- 478.32999 214.3
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.