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]+ 477.393846 222.4
[M+Na]+ 499.375788 222.7
[M-H]- 475.379294 220.7
[M+NH4]+ 494.420393 239.0
[M+K]+ 515.349728 217.8
[M+H-H2O]+ 459.383830 219.0
[M+HCOO]- 521.384771 219.6
[M+CH3COO]- 535.400421 239.3
[M+Na-2H]- 497.361236 213.1
[M]+ 476.38602142 215.6
[M]- 476.38711858 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.