CID 155293276

Ns00073147

Structural Information

Molecular Formula
C20H30ClF2N7O
SMILES
C[C@H]1[C@@H](CC[C@@H](N1)N)CNCCN2[C@@H](C(=NCC(C3=CC=CC=N3)(F)F)NC=C2Cl)O
InChI
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17+,19+/m0/s1
InChIKey
MQHPMJMCBRFLML-OJFPTFHUSA-N
Compound name
(3R)-4-[2-[[(2S,3S,6R)-6-amino-2-methylpiperidin-3-yl]methylamino]ethyl]-5-chloro-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1,3-dihydropyrazin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.21683 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.22411 210.3
[M+Na]+ 480.20605 213.1
[M-H]- 456.20955 207.6
[M+NH4]+ 475.25065 211.7
[M+K]+ 496.17999 203.9
[M+H-H2O]+ 440.21409 197.4
[M+HCOO]- 502.21503 213.0
[M+CH3COO]- 516.23068 235.0
[M+Na-2H]- 478.19150 208.9
[M]+ 457.21628 199.8
[M]- 457.21738 199.8
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.