CID 468095

(9-amino-3-(3,5-dimethyl-2,4-dioxo(1,3-diazinyl))-2,6-dioxa-7,7-dioxo-4-(1,1,2,2-tetramethyl-1-silapropoxy)-7-thiaspiro[4.4]non-8-enyl)methyl benzoate

Structural Information

Molecular Formula
C26H35N3O9SSi
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H](C3([C@H](O2)COC(=O)C4=CC=CC=C4)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C26H35N3O9SSi/c1-16-13-29(24(32)28(5)21(16)30)22-20(37-40(6,7)25(2,3)4)26(18(27)15-39(33,34)38-26)19(36-22)14-35-23(31)17-11-9-8-10-12-17/h8-13,15,19-20,22H,14,27H2,1-7H3/t19-,20+,22-,26?/m1/s1
InChIKey
MQNCQKPKIJBPAR-SACATOBUSA-N
Compound name
[(6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-6-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.18634 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.19362 229.3
[M+Na]+ 616.17556 237.2
[M-H]- 592.17906 240.8
[M+NH4]+ 611.22016 235.7
[M+K]+ 632.14950 238.4
[M+H-H2O]+ 576.18360 224.9
[M+HCOO]- 638.18454 238.7
[M+CH3COO]- 652.20019 253.9
[M+Na-2H]- 614.16101 230.5
[M]+ 593.18579 240.5
[M]- 593.18689 240.5
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.