CID 505884

(2r)-2-cyclobutyl-2-[(3s,4s)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C30H40FN5O2
SMILES
C1CC(C1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)N(CC5CC5)C6=NC=CC=N6
InChI
InChI=1S/C30H40FN5O2/c31-25-7-2-6-23(16-25)27-20-35(28(29(37)38)22-4-1-5-22)19-24(27)18-34-14-10-26(11-15-34)36(17-21-8-9-21)30-32-12-3-13-33-30/h2-3,6-7,12-13,16,21-22,24,26-28H,1,4-5,8-11,14-15,17-20H2,(H,37,38)/t24-,27+,28+/m0/s1
InChIKey
OCXFSBXZRQHAFC-HNPKZYAISA-N
Compound name
(2R)-2-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.3166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.32388 221.2
[M+Na]+ 544.30582 219.7
[M-H]- 520.30932 229.3
[M+NH4]+ 539.35042 211.3
[M+K]+ 560.27976 216.3
[M+H-H2O]+ 504.31386 202.1
[M+HCOO]- 566.31480 227.9
[M+CH3COO]- 580.33045 222.9
[M+Na-2H]- 542.29127 212.2
[M]+ 521.31605 222.5
[M]- 521.31715 222.5
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.