CID 468105

1-[(1r,3r,4r)-6-amino-1-[(4-benzylpiperazin-1-yl)methyl]-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-3-yl]-3,5-dimethyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C30H45N5O7SSi
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H](C3([C@H](O2)CN4CCN(CC4)CC5=CC=CC=C5)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C30H45N5O7SSi/c1-21-17-35(28(37)32(5)26(21)36)27-25(41-44(6,7)29(2,3)4)30(23(31)20-43(38,39)42-30)24(40-27)19-34-15-13-33(14-16-34)18-22-11-9-8-10-12-22/h8-12,17,20,24-25,27H,13-16,18-19,31H2,1-7H3/t24-,25+,27-,30?/m1/s1
InChIKey
CUFIGWOWOUXCOY-BBPVOIOOSA-N
Compound name
1-[(6R,8R,9R)-4-amino-6-[(4-benzylpiperazin-1-yl)methyl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.2809 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.28818 247.3
[M+Na]+ 670.27012 253.4
[M-H]- 646.27362 258.2
[M+NH4]+ 665.31472 248.6
[M+K]+ 686.24406 252.4
[M+H-H2O]+ 630.27816 240.0
[M+HCOO]- 692.27910 250.5
[M+CH3COO]- 706.29475 265.0
[M+Na-2H]- 668.25557 244.2
[M]+ 647.28035 252.9
[M]- 647.28145 252.9
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.