CID 59676899

834919-19-6

Structural Information

Molecular Formula
C22H25ClN6O5S
SMILES
CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C22H25ClN6O5S/c1-29-7-6-14-16(10-29)35-21(27-14)20(32)26-15-8-11(22(33)34)2-4-13(15)25-18(30)19(31)28-17-5-3-12(23)9-24-17/h3,5,9,11,13,15H,2,4,6-8,10H2,1H3,(H,25,30)(H,26,32)(H,33,34)(H,24,28,31)/t11-,13-,15+/m0/s1
InChIKey
QPYMJNYAASVNAP-CORIIIEPSA-N
Compound name
(1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

27
Patents

520.1296 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.13688 212.2
[M+Na]+ 543.11882 213.7
[M-H]- 519.12232 216.7
[M+NH4]+ 538.16342 216.1
[M+K]+ 559.09276 209.4
[M+H-H2O]+ 503.12686 204.2
[M+HCOO]- 565.12780 214.8
[M+CH3COO]- 579.14345 245.0
[M+Na-2H]- 541.10427 209.0
[M]+ 520.12905 210.9
[M]- 520.13015 210.9
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.