CID 15511186

1,1-dimethylethyl (3as,4s,6r,6ar)-4-[(1z)-1-cyano-2-hydroxyethenyl]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-5h-1,3-dioxolo[4,5-c]pyrrole-5-carboxylate

Structural Information

Molecular Formula
C22H38N2O6Si
SMILES
CC1(O[C@@H]2[C@H](N([C@H]([C@@H]2O1)/C(=C/O)/C#N)C(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)C
InChI
InChI=1S/C22H38N2O6Si/c1-20(2,3)30-19(26)24-15(13-27-31(9,10)21(4,5)6)17-18(29-22(7,8)28-17)16(24)14(11-23)12-25/h12,15-18,25H,13H2,1-10H3/b14-12+/t15-,16+,17-,18+/m1/s1
InChIKey
JXRVZIDPWUDVAH-XHCSWFMASA-N
Compound name
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-hydroxyethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

454.2499 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.25718 205.0
[M+Na]+ 477.23912 211.5
[M-H]- 453.24262 206.8
[M+NH4]+ 472.28372 215.9
[M+K]+ 493.21306 211.0
[M+H-H2O]+ 437.24716 196.1
[M+HCOO]- 499.24810 210.1
[M+CH3COO]- 513.26375 236.0
[M+Na-2H]- 475.22457 205.4
[M]+ 454.24935 205.9
[M]- 454.25045 205.9
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

patents stripe