CID 171120127

Ehrensteroid d

Structural Information

Molecular Formula
C30H52O4
SMILES
C[C@H](C/C(=C/1\[C@@H](C[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)O)C)OC)/C)[C@H](C)C(C)C
InChI
InChI=1S/C30H52O4/c1-17(2)20(5)18(3)13-19(4)27-25(34-8)15-24-22-14-26(32)30(33)16-21(31)9-12-29(30,7)23(22)10-11-28(24,27)6/h17-18,20-26,31-33H,9-16H2,1-8H3/b27-19+/t18-,20-,21+,22-,23+,24+,25-,26-,28+,29-,30+/m1/s1
InChIKey
OTAXHEKGJGMOJG-ZGRGKABFSA-N
Compound name
(3S,5R,6R,8S,9S,10R,13S,14S,16R,17Z)-16-methoxy-10,13-dimethyl-17-[(4R,5R)-4,5,6-trimethylheptan-2-ylidene]-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.38657 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.39385 222.4
[M+Na]+ 499.37579 222.7
[M-H]- 475.37929 220.7
[M+NH4]+ 494.42039 239.0
[M+K]+ 515.34973 217.8
[M+H-H2O]+ 459.38383 219.0
[M+HCOO]- 521.38477 219.6
[M+CH3COO]- 535.40042 239.3
[M+Na-2H]- 497.36124 213.1
[M]+ 476.38602 215.6
[M]- 476.38712 215.6
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

No patent data available for this compound.