CID 47925

Card-20(22)-enolide, 2,3-((6,10-dihydroxy-9-methyl-8-oxa-1-thia-4-azaspiro(4.5)dec-3-ene-6,7-diyl)bis(oxy))-14-hydroxy-, (2-alpha(7s,9r),3-beta,5-alpha)-

Structural Information

Molecular Formula
C31H43NO8S
SMILES
C[C@@H]1C(C2(C3([C@@H](O1)O[C@@H]4C[C@H]5CCC6C([C@]5(C[C@H]4O3)C)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2)O
InChI
InChI=1S/C31H43NO8S/c1-16-25(34)30(32-10-11-41-30)31(36)26(38-16)39-22-13-18-4-5-21-20(27(18,2)14-23(22)40-31)6-8-28(3)19(7-9-29(21,28)35)17-12-24(33)37-15-17/h10,12,16,18-23,25-26,34-36H,4-9,11,13-15H2,1-3H3/t16-,18-,19-,20?,21?,22-,23-,25?,26+,27+,28-,29+,30?,31?/m1/s1
InChIKey
OJDKVUZIXKHTDF-RBJXCWCOSA-N
Compound name
3-[(1R,3R,5S,7R,12R,14S,18R,19R,22S)-8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.27094 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.27822 219.9
[M+Na]+ 612.26016 224.9
[M-H]- 588.26366 226.1
[M+NH4]+ 607.30476 234.2
[M+K]+ 628.23410 224.6
[M+H-H2O]+ 572.26820 216.2
[M+HCOO]- 634.26914 209.0
[M+CH3COO]- 648.28479 224.0
[M+Na-2H]- 610.24561 217.8
[M]+ 589.27039 218.4
[M]- 589.27149 218.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.