CID 506694

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

Structural Information

Molecular Formula
C31H47N7O6
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)C3CCCCC3
InChI
InChI=1S/C31H47N7O6/c1-6-21(17-39)34-29(42)24-14-22(35-27(40)20-10-8-7-9-11-20)16-38(24)31(44)26(19(4)5)37-30(43)25(18(2)3)36-28(41)23-15-32-12-13-33-23/h12-13,15,17-22,24-26H,6-11,14,16H2,1-5H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t21-,22+,24-,25-,26-/m0/s1
InChIKey
FHZJFCYIQFNUCD-KIRBFPCPSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-(cyclohexanecarbonylamino)-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

613.35876 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.36604 240.0
[M+Na]+ 636.34798 231.6
[M-H]- 612.35148 243.2
[M+NH4]+ 631.39258 236.7
[M+K]+ 652.32192 233.2
[M+H-H2O]+ 596.35602 229.5
[M+HCOO]- 658.35696 246.9
[M+CH3COO]- 672.37261 274.7
[M+Na-2H]- 634.33343 228.8
[M]+ 613.35821 234.3
[M]- 613.35931 234.3
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.