CID 54679207

Phenprocoumon boc-.b.alanh deriv.

Structural Information

Molecular Formula
C26H30N2O6
SMILES
CCC(C1=CC(=CC=C1)NC(=O)CCNC(=O)OC(C)(C)C)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C26H30N2O6/c1-5-18(22-23(30)19-11-6-7-12-20(19)33-24(22)31)16-9-8-10-17(15-16)28-21(29)13-14-27-25(32)34-26(2,3)4/h6-12,15,18,30H,5,13-14H2,1-4H3,(H,27,32)(H,28,29)
InChIKey
PWUTZXKQUJYDMG-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

466.2104 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21768 214.6
[M+Na]+ 489.19962 218.1
[M-H]- 465.20312 220.9
[M+NH4]+ 484.24422 220.8
[M+K]+ 505.17356 216.7
[M+H-H2O]+ 449.20766 205.0
[M+HCOO]- 511.20860 231.0
[M+CH3COO]- 525.22425 239.9
[M+Na-2H]- 487.18507 215.9
[M]+ 466.20985 219.1
[M]- 466.21095 219.1
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.