CID 394276

Nsc697602

Structural Information

Molecular Formula
C21H27N3O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCN2[C@@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)C=C(C)C
InChI
InChI=1S/C21H27N3O6S/c1-14(2)11-17-12-19(23-13-16(4)20(25)22-21(23)26)30-24(17)9-10-29-31(27,28)18-7-5-15(3)6-8-18/h5-8,11,13,17,19H,9-10,12H2,1-4H3,(H,22,25,26)/t17-,19-/m1/s1
InChIKey
XVQYUPFKUFKCJR-IEBWSBKVSA-N
Compound name
2-[(3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(2-methylprop-1-enyl)-1,2-oxazolidin-2-yl]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.16205 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.16933 206.0
[M+Na]+ 472.15127 214.1
[M-H]- 448.15477 212.0
[M+NH4]+ 467.19587 211.3
[M+K]+ 488.12521 209.5
[M+H-H2O]+ 432.15931 197.4
[M+HCOO]- 494.16025 215.5
[M+CH3COO]- 508.17590 226.3
[M+Na-2H]- 470.13672 202.4
[M]+ 449.16150 211.4
[M]- 449.16260 211.4
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.