CID 45380979

Roniciclib

Structural Information

Molecular Formula
C18H21F3N4O3S
SMILES
C[C@H]([C@@H](C)OC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)S(=N)(=O)C3CC3)O
InChI
InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29?/m1/s1
InChIKey
UELYDGOOJPRWGF-MFOHZAOFSA-N
Compound name
(2R,3R)-3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

1419
Patents

430.12863 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13591 193.9
[M+Na]+ 453.11785 200.2
[M+NH4]+ 448.16245 196.3
[M+K]+ 469.09179 197.8
[M-H]- 429.12135 197.5
[M+Na-2H]- 451.10330 199.2
[M]+ 430.12808 196.6
[M]- 430.12918 196.6
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