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 227.6
[M+Na]+ 580.25509 237.4
[M-H]- 556.25859 238.6
[M+NH4]+ 575.29969 246.0
[M+K]+ 596.22903 238.0
[M+H-H2O]+ 540.26313 227.3
[M+HCOO]- 602.26407 247.9
[M+CH3COO]- 616.27972 254.7
[M+Na-2H]- 578.24054 219.5
[M]+ 557.26532 236.8
[M]- 557.26642 236.8
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.