CID 59676792

767625-11-6

Structural Information

Molecular Formula
C19H27N5O5S
SMILES
CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)O)C(=O)N(C)C
InChI
InChI=1S/C19H27N5O5S/c1-23(2)18(27)10-4-5-11(20-16(26)19(28)29)13(8-10)21-15(25)17-22-12-6-7-24(3)9-14(12)30-17/h10-11,13H,4-9H2,1-3H3,(H,20,26)(H,21,25)(H,28,29)/t10-,11-,13+/m0/s1
InChIKey
CIKVHUDEOYKYGJ-GMXVVIOVSA-N
Compound name
2-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

24
Patents

437.17328 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18056 198.6
[M+Na]+ 460.16250 198.9
[M-H]- 436.16600 201.9
[M+NH4]+ 455.20710 207.0
[M+K]+ 476.13644 197.7
[M+H-H2O]+ 420.17054 190.9
[M+HCOO]- 482.17148 206.6
[M+CH3COO]- 496.18713 235.5
[M+Na-2H]- 458.14795 193.9
[M]+ 437.17273 196.3
[M]- 437.17383 196.3
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.