CID 171666183

Epi-neemfruitin b

Structural Information

Molecular Formula
C32H46O6
SMILES
CC(=O)O[C@H]1[C@@H](C[C@@H](O1)[C@H]2C(O2)(C)C)[C@@H]3CC=C4[C@]3(CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(C=CC(=O)C6(C)C)C)O)C)C
InChI
InChI=1S/C32H46O6/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)38-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-24(34)28(2,3)23(31)16-25(35)32(21,22)8/h10,12,14,18-20,22-23,25-27,35H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,27+,30-,31+,32-/m0/s1
InChIKey
XMCMUDYVTGMGFJ-AGQLLGOFSA-N
Compound name
[(2S,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.32947 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.33675 213.5
[M+Na]+ 549.31869 221.7
[M-H]- 525.32219 224.1
[M+NH4]+ 544.36329 227.7
[M+K]+ 565.29263 221.4
[M+H-H2O]+ 509.32673 211.8
[M+HCOO]- 571.32767 214.7
[M+CH3COO]- 585.34332 221.1
[M+Na-2H]- 547.30414 210.8
[M]+ 526.32892 219.2
[M]- 526.33002 219.2
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.