CID 71752114

503610-44-4

Structural Information

Molecular Formula
C28H36FN3O12S
SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C
InChI
InChI=1S/C28H36FN3O12S/c1-13(2)20-18(21(14-5-7-15(29)8-6-14)31-28(30-20)32(3)45(4,41)42)10-9-16(33)11-17(34)12-19(35)43-27-24(38)22(36)23(37)25(44-27)26(39)40/h5-10,13,16-17,22-25,27,33-34,36-38H,11-12H2,1-4H3,(H,39,40)/b10-9+/t16-,17-,22+,23+,24-,25+,27-/m1/s1
InChIKey
AWGDNYJLUILGBY-ZYBQEGLCSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

657.2004 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.20768 212.0
[M+Na]+ 680.18962 216.7
[M+NH4]+ 675.23422 214.9
[M+K]+ 696.16356 217.4
[M-H]- 656.19312 208.3
[M+Na-2H]- 678.17507 235.4
[M]+ 657.19985 212.7
[M]- 657.20095 212.7
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.