CID 6482420

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-n1-[(1s)-3-[[2-[([1,1'-biphenyl]-3-ylsulfonyl)amino]-2-oxoethyl]amino]-1-ethyl-2,3-dioxopropyl]-3-cyclohexyl-

Structural Information

Molecular Formula
C45H60N8O9S
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)C2=CC=CC(=C2)C3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C45H60N8O9S/c1-6-29(5)39(52-42(57)35(23-28(3)4)50-43(58)37-26-46-21-22-47-37)44(59)51-36(24-30-15-10-8-11-16-30)41(56)49-34(7-2)40(55)45(60)48-27-38(54)53-63(61,62)33-20-14-19-32(25-33)31-17-12-9-13-18-31/h9,12-14,17-22,25-26,28-30,34-36,39H,6-8,10-11,15-16,23-24,27H2,1-5H3,(H,48,60)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H,53,54)/t29-,34-,35-,36-,39?/m0/s1
InChIKey
ZSPDGBMETRCYDG-CRKRZUSRSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(3-phenylphenyl)sulfonylamino]ethyl]amino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

888.4204 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.42768 283.4
[M+Na]+ 911.40962 286.0
[M-H]- 887.41312 287.5
[M+NH4]+ 906.45422 287.0
[M+K]+ 927.38356 274.5
[M+H-H2O]+ 871.41766 258.7
[M+HCOO]- 933.41860 287.2
[M+CH3COO]- 947.43425 322.2
[M+Na-2H]- 909.39507 315.6
[M]+ 888.41985 330.8
[M]- 888.42095 330.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.