CID 6482421

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-3-cyclohexyl-n1-[(1s)-1-ethyl-3-[[2-[[(4-nitrophenyl)sulfonyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-

Structural Information

Molecular Formula
C39H55N9O11S
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=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C39H55N9O11S/c1-6-24(5)33(46-36(52)29(19-23(3)4)44-37(53)31-21-40-17-18-41-31)38(54)45-30(20-25-11-9-8-10-12-25)35(51)43-28(7-2)34(50)39(55)42-22-32(49)47-60(58,59)27-15-13-26(14-16-27)48(56)57/h13-18,21,23-25,28-30,33H,6-12,19-20,22H2,1-5H3,(H,42,55)(H,43,51)(H,44,53)(H,45,54)(H,46,52)(H,47,49)/t24-,28-,29-,30-,33?/m0/s1
InChIKey
UZSBKYPYNFGRIL-PQYKPYNOSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-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

857.37415 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.38143 263.9
[M+Na]+ 880.36337 264.2
[M-H]- 856.36687 269.1
[M+NH4]+ 875.40797 268.0
[M+K]+ 896.33731 255.7
[M+H-H2O]+ 840.37141 242.5
[M+HCOO]- 902.37235 268.6
[M+CH3COO]- 916.38800 306.6
[M+Na-2H]- 878.34882 305.9
[M]+ 857.37360 317.9
[M]- 857.37470 317.9
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.