CID 9871979

Vyt0xp0xfk

Structural Information

Molecular Formula
C27H41NO6S2
SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)SC)/C)C
InChI
InChI=1S/C27H41NO6S2/c1-15-9-8-10-27(6)21(34-27)12-19(16(2)11-18-14-36-25(28-18)35-7)33-22(30)13-20(29)26(4,5)24(32)17(3)23(15)31/h11,14-15,17,19-21,23,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,19-,20-,21-,23-,27+/m0/s1
InChIKey
FODFUEDBIXOGNY-AKXQMUJXSA-N
Compound name
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

539.23755 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.24483 215.9
[M+Na]+ 562.22677 224.1
[M+NH4]+ 557.27137 222.4
[M+K]+ 578.20071 217.1
[M-H]- 538.23027 226.2
[M+Na-2H]- 560.21222 219.9
[M]+ 539.23700 221.8
[M]- 539.23810 221.8
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

patents stripe