CID 3007867

Chembl2371669

Structural Information

Molecular Formula
C35H53N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)CC
InChI
InChI=1S/C35H53N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,24-,26+,27-,29-/m0/s1
InChIKey
OOIFBPIGXDQMTQ-YAOHRGSISA-N
Compound name
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S,3S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

667.40576 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.41304 241.4
[M+Na]+ 690.39498 234.2
[M-H]- 666.39848 247.3
[M+NH4]+ 685.43958 232.6
[M+K]+ 706.36892 232.4
[M+H-H2O]+ 650.40302 233.8
[M+HCOO]- 712.40396 247.9
[M+CH3COO]- 726.41961 281.7
[M+Na-2H]- 688.38043 233.0
[M]+ 667.40521 239.1
[M]- 667.40631 239.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.