CID 117947705

Rodatristat

Structural Information

Molecular Formula
C27H27ClF3N5O3
SMILES
C1CN(CCC12C[C@H](NC2)C(=O)O)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F
InChI
InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1
InChIKey
ZNSPHKJFQDEABI-NZQKXSOJSA-N
Compound name
(3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

3431
Patents

561.1755 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.18278 221.7
[M+Na]+ 584.16472 229.5
[M+NH4]+ 579.20932 224.6
[M+K]+ 600.13866 225.2
[M-H]- 560.16822 221.8
[M+Na-2H]- 582.15017 227.0
[M]+ 561.17495 222.6
[M]- 561.17605 222.6
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