CID 54719896

Phenprocoumon .b.-ala-nh deriv.

Structural Information

Molecular Formula
C21H22N2O4
SMILES
CCC(C1=CC(=CC=C1)NC(=O)CCN)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C21H22N2O4/c1-2-15(13-6-5-7-14(12-13)23-18(24)10-11-22)19-20(25)16-8-3-4-9-17(16)27-21(19)26/h3-9,12,15,25H,2,10-11,22H2,1H3,(H,23,24)
InChIKey
RMNZWGJPAQMPKU-UHFFFAOYSA-N
Compound name
3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

366.15796 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 188.7
[M+Na]+ 389.14718 194.7
[M-H]- 365.15068 195.2
[M+NH4]+ 384.19178 199.0
[M+K]+ 405.12112 191.2
[M+H-H2O]+ 349.15522 179.6
[M+HCOO]- 411.15616 208.3
[M+CH3COO]- 425.17181 221.3
[M+Na-2H]- 387.13263 191.1
[M]+ 366.15741 189.9
[M]- 366.15851 189.9
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.