CID 11433902

N-[(1s)-1-cyclohexyl-2-[[(1s)-1-[(2s,3s,4r)-2-[[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]carbamoyl]-4-ethyl-3-methyl-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide

Structural Information

Molecular Formula
C36H55N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4)CC)C
InChI
InChI=1S/C36H55N7O6/c1-7-12-25(29(44)34(48)39-24-15-16-24)40-33(47)28-21(3)22(8-2)20-43(28)35(49)30(36(4,5)6)42-32(46)27(23-13-10-9-11-14-23)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,7-16,20H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t21-,22-,25-,27-,28-,30+/m0/s1
InChIKey
YYKOVZPSEULZCR-DBDRPOJNSA-N
Compound name
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-ethyl-3-methylpyrrolidin-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

0
References

0
Patents

681.4214 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.42868 245.8
[M+Na]+ 704.41062 239.1
[M-H]- 680.41412 251.9
[M+NH4]+ 699.45522 236.7
[M+K]+ 720.38456 237.1
[M+H-H2O]+ 664.41866 238.5
[M+HCOO]- 726.41960 251.9
[M+CH3COO]- 740.43525 285.7
[M+Na-2H]- 702.39607 236.4
[M]+ 681.42085 244.3
[M]- 681.42195 244.3
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.