CID 145720758

Looekeyolide b

Structural Information

Molecular Formula
C32H57NO12S
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)CCS(=O)C)OC)C)OC)(C)O)O)O)C
InChI
InChI=1S/C32H57NO12S/c1-10-11-23-19(4)22(34)17-32(39)31(6,38)27(42-8)15-26(45-32)20(5)25(41-7)16-28(35)43-24(12-13-46(9)40)29(36)33-21(14-18(2)3)30(37)44-23/h18-27,34,38-39H,10-17H2,1-9H3,(H,33,36)/t19-,20-,21+,22+,23+,24-,25-,26+,27+,31+,32+,46?/m0/s1
InChIKey
WFSSGJUWBXEUCZ-ZXUGPSLRSA-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-methylsulfinylethyl)-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

679.36017 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.36745 241.7
[M+Na]+ 702.34939 245.4
[M-H]- 678.35289 236.4
[M+NH4]+ 697.39399 241.3
[M+K]+ 718.32333 227.4
[M+H-H2O]+ 662.35743 226.1
[M+HCOO]- 724.35837 243.2
[M+CH3COO]- 738.37402 266.8
[M+Na-2H]- 700.33484 262.7
[M]+ 679.35962 248.2
[M]- 679.36072 248.2
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.