CID 54689029

Phenprocoumon indoletconh deriv.

Structural Information

Molecular Formula
C29H26N2O4
SMILES
CCC(C1=CC(=CC=C1)NC(=O)CCN2C=CC3=CC=CC=C32)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C29H26N2O4/c1-2-22(27-28(33)23-11-4-6-13-25(23)35-29(27)34)20-9-7-10-21(18-20)30-26(32)15-17-31-16-14-19-8-3-5-12-24(19)31/h3-14,16,18,22,33H,2,15,17H2,1H3,(H,30,32)
InChIKey
XDJLFZFYOMGKLQ-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-indol-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

466.18927 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.19655 214.8
[M+Na]+ 489.17849 221.6
[M-H]- 465.18199 224.7
[M+NH4]+ 484.22309 222.3
[M+K]+ 505.15243 216.1
[M+H-H2O]+ 449.18653 203.9
[M+HCOO]- 511.18747 232.6
[M+CH3COO]- 525.20312 222.9
[M+Na-2H]- 487.16394 216.0
[M]+ 466.18872 219.0
[M]- 466.18982 219.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe