CID 44229370

Schembl1053303

Structural Information

Molecular Formula
C24H27ClN4O4
SMILES
C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]([C@@H]3[C@H]2C(=O)CO3)Cl)NC(=O)C4=CC=CC(=C4)C5=CNN=C5
InChI
InChI=1S/C24H27ClN4O4/c25-18-12-29(21-19(30)13-33-22(18)21)24(32)20(14-5-2-1-3-6-14)28-23(31)16-8-4-7-15(9-16)17-10-26-27-11-17/h4,7-11,14,18,20-22H,1-3,5-6,12-13H2,(H,26,27)(H,28,31)/t18-,20-,21+,22+/m0/s1
InChIKey
CTSFUIJCUAXDOL-VXSCBNMQSA-N
Compound name
N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(1H-pyrazol-4-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

470.1721 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17938 210.6
[M+Na]+ 493.16132 212.1
[M-H]- 469.16482 219.2
[M+NH4]+ 488.20592 218.0
[M+K]+ 509.13526 207.9
[M+H-H2O]+ 453.16936 201.7
[M+HCOO]- 515.17030 216.1
[M+CH3COO]- 529.18595 216.2
[M+Na-2H]- 491.14677 200.9
[M]+ 470.17155 206.2
[M]- 470.17265 206.2
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

patents stripe