CID 6482423

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

Structural Information

Molecular Formula
C46H60ClN9O12S2
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)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/C46H60ClN9O12S2/c1-6-28(5)39(54-43(61)35(20-27(3)4)52-44(62)37-25-48-18-19-49-37)45(63)53-36(21-29-14-10-8-11-15-29)42(60)51-34(7-2)40(58)46(64)50-26-38(57)55-69(65,66)32-22-31(47)23-33(24-32)70(67,68)56-41(59)30-16-12-9-13-17-30/h9,12-13,16-19,22-25,27-29,34-36,39H,6-8,10-11,14-15,20-21,26H2,1-5H3,(H,50,64)(H,51,60)(H,52,62)(H,53,63)(H,54,61)(H,55,57)(H,56,59)/t28-,34-,35-,36-,39?/m0/s1
InChIKey
NRUTUFLNCYLDNR-ROHKVXIISA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-[[3-(benzoylsulfamoyl)-5-chlorophenyl]sulfonylamino]-2-oxoethyl]amino]-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

1029.3491 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.3564 277.7
[M+Na]+ 1052.3383 280.7
[M-H]- 1028.3418 284.0
[M+NH4]+ 1047.3829 282.0
[M+K]+ 1068.3123 268.8
[M+H-H2O]+ 1012.3464 254.6
[M+HCOO]- 1074.3473 282.3
[M+CH3COO]- 1088.3630 284.6
[M+Na-2H]- 1050.3238 314.0
[M]+ 1029.3486 326.1
[M]- 1029.3496 326.1
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.