CID 171666191

(1s)-1-hydroxy-luvungin a

Structural Information

Molecular Formula
C32H48O8
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@H](CC(=O)OC6(C)C)O)C)O)C)C
InChI
InChI=1S/C32H48O8/c1-16(33)37-27-17(13-19(38-27)26-29(4,5)40-26)18-9-10-20-30(18,6)12-11-21-31(20,7)23(34)14-22-28(2,3)39-25(36)15-24(35)32(21,22)8/h10,17-19,21-24,26-27,34-35H,9,11-15H2,1-8H3/t17-,18-,19+,21-,22-,23+,24-,26-,27+,30-,31-,32+/m0/s1
InChIKey
QRBPYRBPBGQADH-IZNSHQPESA-N
Compound name
[(2S,3S,5R)-3-[(1R,2R,3S,8R,10R,11R,15S,16S)-3,10-dihydroxy-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-15-yl]-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3349 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34218 212.8
[M+Na]+ 583.32412 218.7
[M-H]- 559.32762 223.2
[M+NH4]+ 578.36872 222.8
[M+K]+ 599.29806 220.5
[M+H-H2O]+ 543.33216 212.2
[M+HCOO]- 605.33310 210.5
[M+CH3COO]- 619.34875 218.9
[M+Na-2H]- 581.30957 210.3
[M]+ 560.33435 216.2
[M]- 560.33545 216.2
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.