CID 162901184

(1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5h-1,3-thiazole]-4-one

Structural Information

Molecular Formula
C31H39NO10S
SMILES
C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2
InChI
InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30+,31-/m1/s1
InChIKey
BGKAKFOJZRBENJ-ADQNCTGXSA-N
Compound name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.2295 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.23678 225.8
[M+Na]+ 640.21872 229.5
[M-H]- 616.22222 223.5
[M+NH4]+ 635.26332 227.5
[M+K]+ 656.19266 232.4
[M+H-H2O]+ 600.22676 203.1
[M+HCOO]- 662.22770 229.6
[M+CH3COO]- 676.24335 233.5
[M+Na-2H]- 638.20417 236.7
[M]+ 617.22895 230.1
[M]- 617.23005 230.1
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.