CID 383726

Nsc672155

Structural Information

Molecular Formula
C24H31N3O5
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@H]2CC[C@H](O2)N3C=C(C(=O)NC3=O)N(C)C4CCCCC4
InChI
InChI=1S/C24H31N3O5/c1-16-8-10-17(11-9-16)23(29)31-15-19-12-13-21(32-19)27-14-20(22(28)25-24(27)30)26(2)18-6-4-3-5-7-18/h8-11,14,18-19,21H,3-7,12-13,15H2,1-2H3,(H,25,28,30)/t19-,21+/m1/s1
InChIKey
SCHMNKOTJDIBKS-CTNGQTDRSA-N
Compound name
[(2R,5S)-5-[5-[cyclohexyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.22638 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.23366 205.5
[M+Na]+ 464.21560 208.1
[M-H]- 440.21910 215.4
[M+NH4]+ 459.26020 210.9
[M+K]+ 480.18954 205.3
[M+H-H2O]+ 424.22364 194.1
[M+HCOO]- 486.22458 219.4
[M+CH3COO]- 500.24023 231.9
[M+Na-2H]- 462.20105 201.0
[M]+ 441.22583 203.0
[M]- 441.22693 203.0
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.