CID 5276929

(2r)-2-cyclohexyl-2-[(4s)-3-[(4-imidazo[4,5-b]pyridin-1-yl-1-piperidyl)methyl]-4-phenyl-pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C30H39N5O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)N4C=NC5=C4C=CC=N5)C6=CC=CC=C6
InChI
InChI=1S/C30H39N5O2/c36-30(37)28(23-10-5-2-6-11-23)34-19-24(26(20-34)22-8-3-1-4-9-22)18-33-16-13-25(14-17-33)35-21-32-29-27(35)12-7-15-31-29/h1,3-4,7-9,12,15,21,23-26,28H,2,5-6,10-11,13-14,16-20H2,(H,36,37)/t24?,26-,28-/m1/s1
InChIKey
CFTVRLVKUCECGP-NDRSDNDVSA-N
Compound name
(2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-1-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.31036 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.31764 219.9
[M+Na]+ 524.29958 219.0
[M-H]- 500.30308 226.5
[M+NH4]+ 519.34418 221.3
[M+K]+ 540.27352 211.5
[M+H-H2O]+ 484.30762 205.3
[M+HCOO]- 546.30856 223.9
[M+CH3COO]- 560.32421 222.4
[M+Na-2H]- 522.28503 210.5
[M]+ 501.30981 210.0
[M]- 501.31091 210.0
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.