CID 506682

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[(3,4-dichlorobenzoyl)amino]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C31H39Cl2N7O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C31H39Cl2N7O6/c1-6-19(15-41)36-29(44)24-12-20(37-27(42)18-7-8-21(32)22(33)11-18)14-40(24)31(46)26(17(4)5)39-30(45)25(16(2)3)38-28(43)23-13-34-9-10-35-23/h7-11,13,15-17,19-20,24-26H,6,12,14H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t19-,20+,24-,25-,26-/m0/s1
InChIKey
BCRARPXWJIWFMW-ZBCVKJESSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[(3,4-dichlorobenzoyl)amino]-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.2339 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.24118 247.7
[M+Na]+ 698.22312 245.1
[M-H]- 674.22662 253.0
[M+NH4]+ 693.26772 244.8
[M+K]+ 714.19706 244.0
[M+H-H2O]+ 658.23116 239.1
[M+HCOO]- 720.23210 250.5
[M+CH3COO]- 734.24775 281.4
[M+Na-2H]- 696.20857 237.5
[M]+ 675.23335 251.7
[M]- 675.23445 251.7
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.