CID 456094

(1r,3r,4r)-3-[5-(bromomethyl)triazol-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-6-amine

Structural Information

Molecular Formula
C22H41BrN4O6SSi2
SMILES
CC(C)(C)[Si](C)(C)OC[C@@H]1C2([C@H]([C@@H](O1)N3C(=CN=N3)CBr)O[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O2)N
InChI
InChI=1S/C22H41BrN4O6SSi2/c1-20(2,3)35(7,8)30-13-17-22(16(24)14-34(28,29)33-22)18(32-36(9,10)21(4,5)6)19(31-17)27-15(11-23)12-25-26-27/h12,14,17-19H,11,13,24H2,1-10H3/t17-,18+,19-,22?/m1/s1
InChIKey
RMJNVHIAHKELFC-SHCSQFHYSA-N
Compound name
(6R,8R,9R)-8-[5-(bromomethyl)triazol-1-yl]-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.14685 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.15413 221.3
[M+Na]+ 647.13607 230.6
[M-H]- 623.13957 230.3
[M+NH4]+ 642.18067 232.7
[M+K]+ 663.11001 224.7
[M+H-H2O]+ 607.14411 225.9
[M+HCOO]- 669.14505 226.3
[M+CH3COO]- 683.16070 247.6
[M+Na-2H]- 645.12152 226.4
[M]+ 624.14630 248.7
[M]- 624.14740 248.7
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

No patent data available for this compound.