CID 171666184

7-acetyl-epi-neemfruitin b

Structural Information

Molecular Formula
C34H48O7
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C
InChI
InChI=1S/C34H48O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-25,27-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29+,32-,33+,34-/m0/s1
InChIKey
ZTCBOAIWPIKLEJ-ADERUJBPSA-N
Compound name
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.34 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.34728 221.6
[M+Na]+ 591.32922 228.9
[M-H]- 567.33272 232.8
[M+NH4]+ 586.37382 234.5
[M+K]+ 607.30316 229.8
[M+H-H2O]+ 551.33726 220.2
[M+HCOO]- 613.33820 222.8
[M+CH3COO]- 627.35385 257.8
[M+Na-2H]- 589.31467 218.0
[M]+ 568.33945 229.5
[M]- 568.34055 229.5
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.