CID 6476136

Carbamic acid, [6-[[3-[1-[2,5-dihydro-5-(hydroxymethyl)-2-furanyl]-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl]-1-oxo-2-propenyl]amino]hexyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C23H34N4O7
SMILES
CC(C)(C)OC(=O)NCCCCCCNC(=O)/C=C/C1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO
InChI
InChI=1S/C23H34N4O7/c1-23(2,3)34-22(32)25-13-7-5-4-6-12-24-18(29)10-8-16-14-27(21(31)26-20(16)30)19-11-9-17(15-28)33-19/h8-11,14,17,19,28H,4-7,12-13,15H2,1-3H3,(H,24,29)(H,25,32)(H,26,30,31)/b10-8+/t17-,19+/m0/s1
InChIKey
XCADULXYXXQAAI-VXFSWMFESA-N
Compound name
tert-butyl N-[6-[[(E)-3-[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.24274 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.25002 215.7
[M+Na]+ 501.23196 218.2
[M-H]- 477.23546 217.4
[M+NH4]+ 496.27656 219.2
[M+K]+ 517.20590 215.4
[M+H-H2O]+ 461.24000 206.4
[M+HCOO]- 523.24094 230.5
[M+CH3COO]- 537.25659 235.9
[M+Na-2H]- 499.21741 213.8
[M]+ 478.24219 219.5
[M]- 478.24329 219.5
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.