CID 656932

2-[3-({methyl[1-(2-naphthoyl)piperidin-4-yl]amino}carbonyl)-2-naphthyl]-1-(1-naphthyl)-2-oxoethylphosphonic acid

Structural Information

Molecular Formula
C40H35N2O6P
SMILES
CN(C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=O)C4=CC5=CC=CC=C5C=C4C(=O)[C@@H](C6=CC=CC7=CC=CC=C76)P(=O)(O)O
InChI
InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1
InChIKey
XUJQPDQURBZEGJ-KXQOOQHDSA-N
Compound name
[(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

77
Patents

670.22327 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.23055 249.0
[M+Na]+ 693.21249 246.1
[M-H]- 669.21599 256.7
[M+NH4]+ 688.25709 245.7
[M+K]+ 709.18643 243.7
[M+H-H2O]+ 653.22053 231.8
[M+HCOO]- 715.22147 258.6
[M+CH3COO]- 729.23712 249.7
[M+Na-2H]- 691.19794 245.4
[M]+ 670.22272 244.7
[M]- 670.22382 244.7
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