CID 145720757

Looekeyolide a

Structural Information

Molecular Formula
C32H57NO11S
SMILES
CCC[C@@H]1[C@H]([C@@H](C[C@@]2([C@]([C@@H](C[C@@H](O2)[C@H]([C@H](CC(=O)O[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)CCSC)OC)C)OC)(C)O)O)O)C
InChI
InChI=1S/C32H57NO11S/c1-10-11-23-19(4)22(34)17-32(39)31(6,38)27(41-8)15-26(44-32)20(5)25(40-7)16-28(35)42-24(12-13-45-9)29(36)33-21(14-18(2)3)30(37)43-23/h18-27,34,38-39H,10-17H2,1-9H3,(H,33,36)/t19-,20-,21+,22+,23+,24-,25-,26+,27+,31+,32+/m0/s1
InChIKey
XFENGRLEXFEMMP-XQOJDCRESA-N
Compound name
(1R,2S,3S,7S,10R,13R,14S,15R,17R,18R,19R)-15,17,18-trihydroxy-3,19-dimethoxy-2,14,18-trimethyl-10-(2-methylpropyl)-7-(2-methylsulfanylethyl)-13-propyl-6,12,21-trioxa-9-azabicyclo[15.3.1]henicosane-5,8,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.36523 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.37251 253.5
[M+Na]+ 686.35445 253.7
[M-H]- 662.35795 249.1
[M+NH4]+ 681.39905 249.6
[M+K]+ 702.32839 256.1
[M+H-H2O]+ 646.36249 254.3
[M+HCOO]- 708.36343 243.9
[M+CH3COO]- 722.37908 263.6
[M+Na-2H]- 684.33990 262.6
[M]+ 663.36468 256.8
[M]- 663.36578 256.8
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.