CID 59676785

Unii-nan95bh0rh

Structural Information

Molecular Formula
C23H28ClN7O4S
SMILES
CNC(=O)[C@H]1CC[C@@H]([C@@H](C1)NC(=O)C2=NC3=C(S2)CN(CC3)C)NC(=O)C(=O)NC4=NC=C(C=C4)Cl
InChI
InChI=1S/C23H28ClN7O4S/c1-25-19(32)12-3-5-14(27-20(33)21(34)30-18-6-4-13(24)10-26-18)16(9-12)28-22(35)23-29-15-7-8-31(2)11-17(15)36-23/h4,6,10,12,14,16H,3,5,7-9,11H2,1-2H3,(H,25,32)(H,27,33)(H,28,35)(H,26,30,34)/t12-,14-,16+/m0/s1
InChIKey
XEESEADVQCJXSF-DUVNUKRYSA-N
Compound name
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(methylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

30
Patents

533.1612 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16848 217.5
[M+Na]+ 556.15042 218.5
[M-H]- 532.15392 223.1
[M+NH4]+ 551.19502 221.4
[M+K]+ 572.12436 214.2
[M+H-H2O]+ 516.15846 208.8
[M+HCOO]- 578.15940 222.1
[M+CH3COO]- 592.17505 252.2
[M+Na-2H]- 554.13587 214.8
[M]+ 533.16065 216.2
[M]- 533.16175 216.2
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.