CID 493507

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

Structural Information

Molecular Formula
C50H78N9O16PSSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCN2C(=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/C50H78N9O16PSSi2/c1-32-27-58(40-26-36(53-55-52)37(71-40)29-69-76(65,54-34(3)45(62)68-10)73-35-22-18-17-19-23-35)46(63)56(42(32)60)24-20-15-16-21-25-57-43(61)33(2)28-59(47(57)64)44-41(74-79(13,14)49(7,8)9)50(38(51)31-77(66,67)75-50)39(72-44)30-70-78(11,12)48(4,5)6/h17-19,22-23,27-28,31,34,36-37,39-41,44H,15-16,20-21,24-26,29-30,51H2,1-14H3,(H,54,65)/t34?,36-,37+,39+,40+,41-,44+,50?,76?/m0/s1
InChIKey
QMTUKMQHAISFJU-YZICCZJVSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-5-[3-[6-[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]hexyl]-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

1179.4563 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.4636 284.8
[M+Na]+ 1202.4455 294.9
[M-H]- 1178.4490 290.6
[M+NH4]+ 1197.4901 290.9
[M+K]+ 1218.4195 285.0
[M+H-H2O]+ 1162.4536 274.5
[M+HCOO]- 1224.4545 291.3
[M+CH3COO]- 1238.4702 293.6
[M+Na-2H]- 1200.4310 310.4
[M]+ 1179.4558 318.4
[M]- 1179.4568 318.4
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.