CID 506685

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

Structural Information

Molecular Formula
C29H44N8O7
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)N3CCOCC3
InChI
InChI=1S/C29H44N8O7/c1-6-19(16-38)32-26(40)22-13-20(33-29(43)36-9-11-44-12-10-36)15-37(22)28(42)24(18(4)5)35-27(41)23(17(2)3)34-25(39)21-14-30-7-8-31-21/h7-8,14,16-20,22-24H,6,9-13,15H2,1-5H3,(H,32,40)(H,33,43)(H,34,39)(H,35,41)/t19-,20+,22-,23-,24-/m0/s1
InChIKey
XBLBNJJJKNKPAY-IOXZRWQCSA-N
Compound name
N-[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.3333 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.34058 239.8
[M+Na]+ 639.32252 232.3
[M-H]- 615.32602 243.2
[M+NH4]+ 634.36712 233.9
[M+K]+ 655.29646 235.3
[M+H-H2O]+ 599.33056 228.9
[M+HCOO]- 661.33150 245.5
[M+CH3COO]- 675.34715 274.1
[M+Na-2H]- 637.30797 262.0
[M]+ 616.33275 235.9
[M]- 616.33385 235.9
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.