CID 6482428

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

Structural Information

Molecular Formula
C45H58F2N8O9S
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)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/C45H58F2N8O9S/c1-5-28(4)39(54-42(59)34(21-27(2)3)52-43(60)36-25-48-19-20-49-36)44(61)53-35(22-29-13-8-6-9-14-29)41(58)51-33(24-37(46)47)40(57)45(62)50-26-38(56)55-65(63,64)32-18-12-17-31(23-32)30-15-10-7-11-16-30/h7,10-12,15-20,23,25,27-29,33-35,37,39H,5-6,8-9,13-14,21-22,24,26H2,1-4H3,(H,50,62)(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H,55,56)/t28-,33-,34-,35-,39?/m0/s1
InChIKey
RTDNNHMXBSFDAB-FFIMQZEPSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-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

924.40155 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.40883 290.7
[M+Na]+ 947.39077 293.1
[M-H]- 923.39427 295.5
[M+NH4]+ 942.43537 294.4
[M+K]+ 963.36471 281.2
[M+H-H2O]+ 907.39881 265.6
[M+HCOO]- 969.39975 294.4
[M+CH3COO]- 983.41540 326.7
[M+Na-2H]- 945.37622 323.5
[M]+ 924.40100 339.4
[M]- 924.40210 339.4
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.