CID 506745

L-leucinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n1-[(1s)-1-ethyl-2,3-dioxo-3-[[(1r)-1-phenylpropyl]amino]propyl]-

Structural Information

Molecular Formula
C35H51N7O6
SMILES
CC[C@H](C1=CC=CC=C1)NC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C35H51N7O6/c1-9-24(23-14-12-11-13-15-23)38-35(48)30(43)25(10-2)39-31(44)26(18-20(3)4)40-33(46)28(21(5)6)42-34(47)29(22(7)8)41-32(45)27-19-36-16-17-37-27/h11-17,19-22,24-26,28-29H,9-10,18H2,1-8H3,(H,38,48)(H,39,44)(H,40,46)(H,41,45)(H,42,47)/t24-,25+,26+,28+,29+/m1/s1
InChIKey
SEXOYOSHSFQHHT-MWCUFWALSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-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

665.3901 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.39738 259.1
[M+Na]+ 688.37932 257.6
[M-H]- 664.38282 252.4
[M+NH4]+ 683.42392 253.4
[M+K]+ 704.35326 253.8
[M+H-H2O]+ 648.38736 248.2
[M+HCOO]- 710.38830 217.7
[M+CH3COO]- 724.40395 290.0
[M+Na-2H]- 686.36477 287.6
[M]+ 665.38955 225.9
[M]- 665.39065 225.9
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.