CID 504861

Rpvagmjxfkmqjd-ljaqvgfwsa-n

Structural Information

Molecular Formula
C36H38F2N2O7
SMILES
CC(C)(C)OC[C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=C(C=C2)OCC3=CC=C(C=C3)F)OCC4=CC=C(C=C4)F
InChI
InChI=1S/C36H38F2N2O7/c1-36(2,3)47-22-29(35(44)39-17-16-23-8-14-30(41)31(42)18-23)40-34(43)26-9-15-32(45-20-24-4-10-27(37)11-5-24)33(19-26)46-21-25-6-12-28(38)13-7-25/h4-15,18-19,29,41-42H,16-17,20-22H2,1-3H3,(H,39,44)(H,40,43)/t29-/m0/s1
InChIKey
RPVAGMJXFKMQJD-LJAQVGFWSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-bis[(4-fluorophenyl)methoxy]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

648.2647 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.27198 256.7
[M+Na]+ 671.25392 256.7
[M-H]- 647.25742 262.7
[M+NH4]+ 666.29852 253.9
[M+K]+ 687.22786 253.4
[M+H-H2O]+ 631.26196 241.9
[M+HCOO]- 693.26290 269.2
[M+CH3COO]- 707.27855 271.3
[M+Na-2H]- 669.23937 251.9
[M]+ 648.26415 258.6
[M]- 648.26525 258.6
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.