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]+ 477.393846 212.0
[M+Na]+ 499.375788 217.9
[M-H]- 475.379294 215.7
[M+NH4]+ 494.420393 226.7
[M+K]+ 515.349728 216.0
[M+H-H2O]+ 459.383830 210.2
[M+HCOO]- 521.384771 208.9
[M+CH3COO]- 535.400421 237.8
[M+Na-2H]- 497.361236 212.1
[M]+ 476.38602142 212.9
[M]- 476.38711858 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.