CID 171666193

(1s)-1,7-diacetoxy-luvungin a

Structural Information

Molecular Formula
C36H52O10
SMILES
CC(=O)O[C@@H]1C[C@@H]2[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@H](CC(=O)OC2(C)C)OC(=O)C)C
InChI
InChI=1S/C36H52O10/c1-18(37)41-27-16-26-32(4,5)45-29(40)17-28(42-19(2)38)36(26,10)25-13-14-34(8)22(11-12-24(34)35(25,27)9)21-15-23(30-33(6,7)46-30)44-31(21)43-20(3)39/h12,21-23,25-28,30-31H,11,13-17H2,1-10H3/t21-,22-,23+,25-,26-,27+,28-,30-,31+,34-,35-,36+/m0/s1
InChIKey
AVVJHONDHCEGRL-PWLMGTSTSA-N
Compound name
[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(2S,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.356 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.36328 226.5
[M+Na]+ 667.34522 230.8
[M-H]- 643.34872 238.1
[M+NH4]+ 662.38982 234.1
[M+K]+ 683.31916 235.2
[M+H-H2O]+ 627.35326 226.9
[M+HCOO]- 689.35420 224.3
[M+CH3COO]- 703.36985 267.9
[M+Na-2H]- 665.33067 222.9
[M]+ 644.35545 234.1
[M]- 644.35655 234.1
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.