CID 54689034

Phenprocoumon, indan conh deriv.

Structural Information

Molecular Formula
C28H25NO5
SMILES
CCC(C1=CC(=CC=C1)C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C28H25NO5/c1-2-19(24-26(31)21-12-5-6-13-23(21)34-28(24)33)16-9-7-10-18(14-16)27(32)29-25-20-11-4-3-8-17(20)15-22(25)30/h3-14,19,22,25,30-31H,2,15H2,1H3,(H,29,32)/t19?,22-,25+/m1/s1
InChIKey
QLWCXHBZDCQZFT-NWBNSPHESA-N
Compound name
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.17328 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.18056 209.0
[M+Na]+ 478.16250 214.7
[M-H]- 454.16600 218.8
[M+NH4]+ 473.20710 217.8
[M+K]+ 494.13644 210.1
[M+H-H2O]+ 438.17054 199.9
[M+HCOO]- 500.17148 224.4
[M+CH3COO]- 514.18713 217.0
[M+Na-2H]- 476.14795 208.3
[M]+ 455.17273 210.1
[M]- 455.17383 210.1
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.