CID 493503

Methyl 2-[[[(2s,3s,5r)-5-[3-[3-[3-[(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]-5-methyl-2,6-dioxo-pyrimidin-1-yl]propyl]-5-methyl-2,4-dioxo-pyrimidin-1-yl]-3-azido-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C47H72N9O16PSSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCN2C(=O)C(=CN(C2=O)[C@H]3[C@@H](C4([C@H](O3)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O4)N)O[Si](C)(C)C(C)(C)C)C)[C@H]5C[C@@H]([C@H](O5)COP(=O)(NC(C)C(=O)OC)OC6=CC=CC=C6)N=[N+]=[N-]
InChI
InChI=1S/C47H72N9O16PSSi2/c1-29-24-55(37-23-33(50-52-49)34(68-37)26-66-73(62,51-31(3)42(59)65-10)70-32-19-16-15-17-20-32)43(60)53(39(29)57)21-18-22-54-40(58)30(2)25-56(44(54)61)41-38(71-76(13,14)46(7,8)9)47(35(48)28-74(63,64)72-47)36(69-41)27-67-75(11,12)45(4,5)6/h15-17,19-20,24-25,28,31,33-34,36-38,41H,18,21-23,26-27,48H2,1-14H3,(H,51,62)/t31?,33-,34+,36+,37+,38-,41+,47?,73?/m0/s1
InChIKey
OPYPTBQKNNROJL-GGXUVGCTSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-5-[3-[3-[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]propyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-3-azidooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1137.4094 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.4167 277.3
[M+Na]+ 1160.3986 287.3
[M-H]- 1136.4021 283.0
[M+NH4]+ 1155.4432 283.4
[M+K]+ 1176.3726 277.8
[M+H-H2O]+ 1120.4067 267.1
[M+HCOO]- 1182.4076 283.9
[M+CH3COO]- 1196.4233 286.5
[M+Na-2H]- 1158.3841 302.5
[M]+ 1137.4089 310.9
[M]- 1137.4099 310.9
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.