CID 69243494

5-bpp acid

Structural Information

Molecular Formula
C31H37NO4
SMILES
C1=CC=C(C=C1)CCCCCCC(=O)NC(CCCC(=O)O)C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C31H37NO4/c33-30(18-10-2-1-5-12-25-13-6-3-7-14-25)32-29(17-11-19-31(34)35)27-20-22-28(23-21-27)36-24-26-15-8-4-9-16-26/h3-4,6-9,13-16,20-23,29H,1-2,5,10-12,17-19,24H2,(H,32,33)(H,34,35)
InChIKey
WKEVQCVQCMEYHW-UHFFFAOYSA-N
Compound name
5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

487.27225 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.27953 224.8
[M+Na]+ 510.26147 223.6
[M-H]- 486.26497 230.2
[M+NH4]+ 505.30607 229.2
[M+K]+ 526.23541 217.8
[M+H-H2O]+ 470.26951 212.9
[M+HCOO]- 532.27045 241.9
[M+CH3COO]- 546.28610 240.2
[M+Na-2H]- 508.24692 222.0
[M]+ 487.27170 226.7
[M]- 487.27280 226.7
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.