CID 3011356

1-[(1r,3r,4r)-6-amino-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-3-yl]-3-[3-[bis(2-chloroethyl)amino]propyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C31H56Cl2N4O8SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCN(CCCl)CCCl)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C31H56Cl2N4O8SSi2/c1-22-19-37(28(39)36(26(22)38)16-12-15-35(17-13-32)18-14-33)27-25(44-48(10,11)30(5,6)7)31(23(34)21-46(40,41)45-31)24(43-27)20-42-47(8,9)29(2,3)4/h19,21,24-25,27H,12-18,20,34H2,1-11H3/t24-,25+,27-,31?/m1/s1
InChIKey
PAWZFTLSCHPVPW-QTNVBSPMSA-N
Compound name
1-[(6R,8R,9R)-4-amino-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-8-yl]-3-[3-[bis(2-chloroethyl)amino]propyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.27344 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.28072 265.6
[M+Na]+ 793.26266 269.3
[M-H]- 769.26616 273.5
[M+NH4]+ 788.30726 268.3
[M+K]+ 809.23660 270.1
[M+H-H2O]+ 753.27070 263.5
[M+HCOO]- 815.27164 261.9
[M+CH3COO]- 829.28729 285.1
[M+Na-2H]- 791.24811 268.0
[M]+ 770.27289 282.7
[M]- 770.27399 282.7
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.