CID 134815268

Krishnolide a

Structural Information

Molecular Formula
C36H46O12
SMILES
CC[C@H](C)C(=O)O[C@@H]1C(=O)[C@]2([C@]3(C[C@]1([C@@H]([C@]3([C@@H]4[C@@]25[C@]6(O5)CC(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C)CC(=O)OC)C)O)OC(=O)C(C)C
InChI
InChI=1S/C36H46O12/c1-9-19(4)29(41)46-27-25(39)36(47-28(40)18(2)3)33(42)17-30(27,5)22(14-23(37)43-8)32(33,7)21-10-12-31(6)26(20-11-13-44-16-20)45-24(38)15-34(31)35(21,36)48-34/h11,13,16,18-19,21-22,26-27,42H,9-10,12,14-15,17H2,1-8H3/t19-,21+,22-,26-,27+,30-,31-,32+,33+,34-,35+,36+/m0/s1
InChIKey
QTNRPHWJZBGYAN-BVROWZGUSA-N
Compound name
[(1S,2R,5S,6S,10S,12R,13R,15S,16S,18R,19S)-6-(furan-3-yl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,16-trimethyl-13-(2-methylpropanoyloxy)-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-15-yl] (2S)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.29895 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.30623 233.4
[M+Na]+ 693.28817 237.3
[M-H]- 669.29167 237.5
[M+NH4]+ 688.33277 236.3
[M+K]+ 709.26211 233.2
[M+H-H2O]+ 653.29621 223.2
[M+HCOO]- 715.29715 238.3
[M+CH3COO]- 729.31280 269.9
[M+Na-2H]- 691.27362 247.8
[M]+ 670.29840 243.0
[M]- 670.29950 243.0
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.