CID 71242808

Evocalcet

Structural Information

Molecular Formula
C24H26N2O2
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCN(C3)C4=CC=C(C=C4)CC(=O)O
InChI
InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
InChIKey
RZNUIYPHQFXBAN-XLIONFOSSA-N
Compound name
2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

53
Patents

374.19943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20671 191.0
[M+Na]+ 397.18865 194.3
[M-H]- 373.19215 198.0
[M+NH4]+ 392.23325 202.5
[M+K]+ 413.16259 188.2
[M+H-H2O]+ 357.19669 181.2
[M+HCOO]- 419.19763 207.5
[M+CH3COO]- 433.21328 199.0
[M+Na-2H]- 395.17410 190.2
[M]+ 374.19888 187.5
[M]- 374.19998 187.5
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