CID 506683

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

Structural Information

Molecular Formula
C32H44N8O6
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)NCC3=CC=CC=C3
InChI
InChI=1S/C32H44N8O6/c1-6-22(18-41)36-29(43)25-14-23(37-32(46)35-15-21-10-8-7-9-11-21)17-40(25)31(45)27(20(4)5)39-30(44)26(19(2)3)38-28(42)24-16-33-12-13-34-24/h7-13,16,18-20,22-23,25-27H,6,14-15,17H2,1-5H3,(H,36,43)(H,38,42)(H,39,44)(H2,35,37,46)/t22-,23+,25-,26-,27-/m0/s1
InChIKey
WCLTYUGJULNIIA-BILQSEOESA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzylcarbamoylamino)-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

636.3384 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.34568 245.7
[M+Na]+ 659.32762 238.6
[M-H]- 635.33112 250.3
[M+NH4]+ 654.37222 241.4
[M+K]+ 675.30156 240.2
[M+H-H2O]+ 619.33566 234.3
[M+HCOO]- 681.33660 257.5
[M+CH3COO]- 695.35225 280.7
[M+Na-2H]- 657.31307 269.6
[M]+ 636.33785 243.6
[M]- 636.33895 243.6
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.