CID 506693

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

Structural Information

Molecular Formula
C31H43N7O5
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)NCC3=CC=CC=C3
InChI
InChI=1S/C31H43N7O5/c1-6-22(18-39)35-29(41)25-14-23(34-15-21-10-8-7-9-11-21)17-38(25)31(43)27(20(4)5)37-30(42)26(19(2)3)36-28(40)24-16-32-12-13-33-24/h7-13,16,18-20,22-23,25-27,34H,6,14-15,17H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t22-,23+,25-,26-,27-/m0/s1
InChIKey
XVJXLULWCALCOO-BILQSEOESA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-(benzylamino)-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

593.3326 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.33988 239.4
[M+Na]+ 616.32182 233.7
[M-H]- 592.32532 243.8
[M+NH4]+ 611.36642 237.2
[M+K]+ 632.29576 233.6
[M+H-H2O]+ 576.32986 227.8
[M+HCOO]- 638.33080 251.0
[M+CH3COO]- 652.34645 271.4
[M+Na-2H]- 614.30727 231.1
[M]+ 593.33205 237.6
[M]- 593.33315 237.6
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.