CID 506738

L-leucinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n1-[(1s)-3-[[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]-1-ethyl-2,3-dioxopropyl]-

Structural Information

Molecular Formula
C48H61N7O8
SMILES
CC[C@@H](C(=O)C(=O)NCCC1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C48H61N7O8/c1-8-36(43(56)48(61)51-22-21-33-19-20-39(62-28-34-15-11-9-12-16-34)40(26-33)63-29-35-17-13-10-14-18-35)52-44(57)37(25-30(2)3)53-46(59)41(31(4)5)55-47(60)42(32(6)7)54-45(58)38-27-49-23-24-50-38/h9-20,23-24,26-27,30-32,36-37,41-42H,8,21-22,25,28-29H2,1-7H3,(H,51,61)(H,52,57)(H,53,59)(H,54,58)(H,55,60)/t36-,37-,41-,42-/m0/s1
InChIKey
QBZRCKBYMIOVTJ-YSSMVSIISA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-1,2-dioxopentan-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

863.4582 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.46548 287.8
[M+Na]+ 886.44742 291.6
[M-H]- 862.45092 292.5
[M+NH4]+ 881.49202 291.8
[M+K]+ 902.42136 278.1
[M+H-H2O]+ 846.45546 263.0
[M+HCOO]- 908.45640 292.0
[M+CH3COO]- 922.47205 321.4
[M+Na-2H]- 884.43287 318.7
[M]+ 863.45765 336.4
[M]- 863.45875 336.4
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.