CID 6482418

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

Structural Information

Molecular Formula
C39H55ClN8O9S
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)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C39H55ClN8O9S/c1-6-24(5)33(47-36(52)29(18-23(3)4)45-37(53)31-21-41-16-17-42-31)38(54)46-30(19-25-12-9-8-10-13-25)35(51)44-28(7-2)34(50)39(55)43-22-32(49)48-58(56,57)27-15-11-14-26(40)20-27/h11,14-17,20-21,23-25,28-30,33H,6-10,12-13,18-19,22H2,1-5H3,(H,43,55)(H,44,51)(H,45,53)(H,46,54)(H,47,52)(H,48,49)/t24-,28-,29-,30-,33?/m0/s1
InChIKey
LNHXLYCLAILNRP-PQYKPYNOSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-[(3-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

846.3501 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.35738 258.9
[M+Na]+ 869.33932 260.6
[M-H]- 845.34282 262.1
[M+NH4]+ 864.38392 262.0
[M+K]+ 885.31326 250.0
[M+H-H2O]+ 829.34736 236.2
[M+HCOO]- 891.34830 262.9
[M+CH3COO]- 905.36395 313.4
[M+Na-2H]- 867.32477 292.5
[M]+ 846.34955 302.5
[M]- 846.35065 302.5
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.