CID 118753219

8lcp6jtz4f

Structural Information

Molecular Formula
C30H52O4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CC[C@H]5C(O5)(C)C)O)C)O)C)(C)C)O
InChI
InChI=1S/C30H52O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8,33)16-12-23-26(3,4)34-23/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey
NZMLWOMSTXSMTL-BVGXOPESSA-N
Compound name
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.38657 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.39385 212.0
[M+Na]+ 499.37579 217.9
[M-H]- 475.37929 215.7
[M+NH4]+ 494.42039 226.7
[M+K]+ 515.34973 216.0
[M+H-H2O]+ 459.38383 210.2
[M+HCOO]- 521.38477 208.9
[M+CH3COO]- 535.40042 237.8
[M+Na-2H]- 497.36124 212.1
[M]+ 476.38602 212.9
[M]- 476.38712 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.