CID 504187

Chembl13155

Structural Information

Molecular Formula
C35H55N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)N2CCOCC2)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C35H55N7O7/c1-6-23(5)29(41-32(45)26(19-22(3)4)39-33(46)28-21-36-13-14-37-28)34(47)40-27(20-24-11-9-8-10-12-24)31(44)38-25(7-2)30(43)35(48)42-15-17-49-18-16-42/h13-14,21-27,29H,6-12,15-20H2,1-5H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t23-,25-,26-,27-,29-/m0/s1
InChIKey
MJOSVPMNXBRLFF-YZXAOCOMSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-morpholin-4-yl-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

685.4163 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.42358 254.9
[M+Na]+ 708.40552 242.2
[M-H]- 684.40902 256.3
[M+NH4]+ 703.45012 244.7
[M+K]+ 724.37946 246.0
[M+H-H2O]+ 668.41356 243.2
[M+HCOO]- 730.41450 255.9
[M+CH3COO]- 744.43015 288.1
[M+Na-2H]- 706.39097 286.3
[M]+ 685.41575 248.6
[M]- 685.41685 248.6
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.