CID 171117822

Vernoglabrosterol

Structural Information

Molecular Formula
C29H46O5
SMILES
C[C@@H]1[C@](O1)([C@H](C[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)C[C@@H]5[C@@]4(CCC(=O)C5)C)C)O)O)C(C)C
InChI
InChI=1S/C29H46O5/c1-15(2)29(17(4)34-29)24(33)11-16(3)26-23(32)14-21-25-20(8-10-28(21,26)6)27(5)9-7-19(30)12-18(27)13-22(25)31/h15-18,20-21,23-26,32-33H,7-14H2,1-6H3/t16-,17-,18-,20+,21+,23+,24+,25-,26+,27+,28+,29+/m1/s1
InChIKey
GRECWELAYDXKCK-BVTVOEDVSA-N
Compound name
(5R,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2R,4S)-4-hydroxy-4-[(2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.33453 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.34181 211.1
[M+Na]+ 497.32375 214.9
[M-H]- 473.32725 215.6
[M+NH4]+ 492.36835 222.2
[M+K]+ 513.29769 212.3
[M+H-H2O]+ 457.33179 208.3
[M+HCOO]- 519.33273 209.5
[M+CH3COO]- 533.34838 240.9
[M+Na-2H]- 495.30920 205.1
[M]+ 474.33398 210.4
[M]- 474.33508 210.4
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.