CID 54689027

Phenprocoumon bocnhalanh deriv.

Structural Information

Molecular Formula
C26H30N2O6
SMILES
CCC(C1=CC(=CC=C1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C26H30N2O6/c1-6-18(21-22(29)19-12-7-8-13-20(19)33-24(21)31)16-10-9-11-17(14-16)28-23(30)15(2)27-25(32)34-26(3,4)5/h7-15,18,29H,6H2,1-5H3,(H,27,32)(H,28,30)/t15-,18?/m0/s1
InChIKey
RSAXUMMUTWJKOL-BUSXIPJBSA-N
Compound name
tert-butyl N-[(2S)-1-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

466.2104 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21768 213.9
[M+Na]+ 489.19962 217.2
[M-H]- 465.20312 220.4
[M+NH4]+ 484.24422 220.1
[M+K]+ 505.17356 216.5
[M+H-H2O]+ 449.20766 204.7
[M+HCOO]- 511.20860 229.4
[M+CH3COO]- 525.22425 240.8
[M+Na-2H]- 487.18507 214.3
[M]+ 466.20985 218.0
[M]- 466.21095 218.0
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.