CID 468101

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

Structural Information

Molecular Formula
C25H35N3O10S2Si
SMILES
CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H](C3([C@H](O2)COS(=O)(=O)C4=CC=CC=C4)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C25H35N3O10S2Si/c1-16-13-28(23(30)27(5)21(16)29)22-20(37-41(6,7)24(2,3)4)25(18(26)15-39(31,32)38-25)19(36-22)14-35-40(33,34)17-11-9-8-10-12-17/h8-13,15,19-20,22H,14,26H2,1-7H3/t19-,20+,22-,25?/m1/s1
InChIKey
QWLJTZJIKRVVHA-HBXKPKIUSA-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 benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.1533 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.16058 234.3
[M+Na]+ 652.14252 241.7
[M-H]- 628.14602 244.6
[M+NH4]+ 647.18712 239.2
[M+K]+ 668.11646 242.7
[M+H-H2O]+ 612.15056 231.5
[M+HCOO]- 674.15150 239.4
[M+CH3COO]- 688.16715 256.2
[M+Na-2H]- 650.12797 240.4
[M]+ 629.15275 246.6
[M]- 629.15385 246.6
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.