CID 446783

6-phenyl-4(r)-(7-phenyl-heptanoylamino)-hexanoic acid

Structural Information

Molecular Formula
C25H33NO3
SMILES
C1=CC=C(C=C1)CCCCCCC(=O)N[C@H](CCC2=CC=CC=C2)CCC(=O)O
InChI
InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1
InChIKey
SMNHQYPORNSAQH-HSZRJFAPSA-N
Compound name
(4R)-6-phenyl-4-(7-phenylheptanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

395.24603 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.25331 202.4
[M+Na]+ 418.23525 202.2
[M-H]- 394.23875 205.1
[M+NH4]+ 413.27985 211.3
[M+K]+ 434.20919 197.0
[M+H-H2O]+ 378.24329 192.5
[M+HCOO]- 440.24423 220.4
[M+CH3COO]- 454.25988 223.5
[M+Na-2H]- 416.22070 200.7
[M]+ 395.24548 203.4
[M]- 395.24658 203.4
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

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