CID 6482429

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-n1-[(1s)-3-[[2-[[[3-[(benzoylamino)sulfonyl]-5-chlorophenyl]sulfonyl]amino]-2-oxoethyl]amino]-1-(2,2-difluoroethyl)-2,3-dioxopropyl]-3-cyclohexyl-

Structural Information

Molecular Formula
C46H58ClF2N9O12S2
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)Cl)S(=O)(=O)NC(=O)C3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C46H58ClF2N9O12S2/c1-5-27(4)39(56-43(63)34(18-26(2)3)54-44(64)36-24-50-16-17-51-36)45(65)55-35(19-28-12-8-6-9-13-28)42(62)53-33(23-37(48)49)40(60)46(66)52-25-38(59)57-71(67,68)31-20-30(47)21-32(22-31)72(69,70)58-41(61)29-14-10-7-11-15-29/h7,10-11,14-17,20-22,24,26-28,33-35,37,39H,5-6,8-9,12-13,18-19,23,25H2,1-4H3,(H,52,66)(H,53,62)(H,54,64)(H,55,65)(H,56,63)(H,57,59)(H,58,61)/t27-,33-,34-,35-,39?/m0/s1
InChIKey
YIJDHMKSFGXGEG-VNSJQBPCSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-[[3-(benzoylsulfamoyl)-5-chlorophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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

1065.3303 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.3376 284.4
[M+Na]+ 1088.3195 287.2
[M-H]- 1064.3230 291.4
[M+NH4]+ 1083.3641 288.8
[M+K]+ 1104.2935 274.9
[M+H-H2O]+ 1048.3276 261.0
[M+HCOO]- 1110.3285 288.9
[M+CH3COO]- 1124.3442 291.1
[M+Na-2H]- 1086.3050 321.2
[M]+ 1065.3298 333.7
[M]- 1065.3308 333.7
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.