CID 6479827

2-butenoic acid, 4-[3-[(6r,8r,9r)-4-amino-9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-6-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-3,6-dihydro-5-methyl-2,6-dioxo-1(2h)-pyrimidinyl]-, methyl ester, (2e)-

Structural Information

Molecular Formula
C29H49N3O10SSi2
SMILES
CC1=CN(C(=O)N(C1=O)C/C=C/C(=O)OC)[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/C29H49N3O10SSi2/c1-19-16-32(26(35)31(24(19)34)15-13-14-22(33)38-8)25-23(41-45(11,12)28(5,6)7)29(20(30)18-43(36,37)42-29)21(40-25)17-39-44(9,10)27(2,3)4/h13-14,16,18,21,23,25H,15,17,30H2,1-12H3/b14-13+/t21-,23+,25-,29?/m1/s1
InChIKey
IGNDVQKHSOZVHQ-KOFSJGOQSA-N
Compound name
methyl (E)-4-[3-[(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]-5-methyl-2,6-dioxopyrimidin-1-yl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

687.2677 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.27498 244.3
[M+Na]+ 710.25692 248.7
[M-H]- 686.26042 251.3
[M+NH4]+ 705.30152 248.0
[M+K]+ 726.23086 251.7
[M+H-H2O]+ 670.26496 242.9
[M+HCOO]- 732.26590 248.4
[M+CH3COO]- 746.28155 269.4
[M+Na-2H]- 708.24237 248.9
[M]+ 687.26715 258.5
[M]- 687.26825 258.5
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.