CID 6918835

Kos-1584

Structural Information

Molecular Formula
C27H39NO5S
SMILES
C[C@H]1/C=C/C/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C
InChI
InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8,10-11,13,15,17,19,22-23,25,29,31H,9,12,14H2,1-7H3/b10-8+,16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
InChIKey
XAYAKDZVINDZGB-BMVMHAJPSA-N
Compound name
(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

755
Patents

489.25488 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.26216 215.1
[M+Na]+ 512.24410 223.7
[M+NH4]+ 507.28870 219.2
[M+K]+ 528.21804 217.4
[M-H]- 488.24760 218.1
[M+Na-2H]- 510.22955 217.2
[M]+ 489.25433 217.2
[M]- 489.25543 217.2
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

patents stripe