CID 16212855

147948-52-5

Structural Information

Molecular Formula
C27H43NO9S
SMILES
CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI
InChI=1S/C27H43NO9S/c1-24(2,3)20(29)33-13-15-16(35-21(30)25(4,5)6)17(36-22(31)26(7,8)9)18(19(34-15)28-14-38)37-23(32)27(10,11)12/h15-19H,13H2,1-12H3/t15-,16+,17+,18-,19-/m1/s1
InChIKey
QCEYERYMOHEQHK-ICBNADEASA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-isothiocyanatooxan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.26587 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.27315 228.5
[M+Na]+ 580.25509 235.4
[M+NH4]+ 575.29969 230.6
[M+K]+ 596.22903 243.0
[M-H]- 556.25859 224.0
[M+Na-2H]- 578.24054 224.7
[M]+ 557.26532 231.9
[M]- 557.26642 231.9
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.