CID 15955421

(3s)-2-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[2-oxo-2-[[(1s)-1-(4-pyridyl)ethyl]amino]acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C40H56N8O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)C1=CC=NC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C40H56N8O6/c1-6-11-29(33(49)38(53)44-24(2)25-16-18-41-19-17-25)45-37(52)32-28-15-10-14-27(28)23-48(32)39(54)34(40(3,4)5)47-36(51)31(26-12-8-7-9-13-26)46-35(50)30-22-42-20-21-43-30/h16-22,24,26-29,31-32,34H,6-15,23H2,1-5H3,(H,44,53)(H,45,52)(H,46,50)(H,47,51)/t24-,27?,28?,29-,31-,32-,34+/m0/s1
InChIKey
LYENEJYNQIEWKV-AZMFRZKQSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

744.4323 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.43958 256.5
[M+Na]+ 767.42152 258.9
[M-H]- 743.42502 255.4
[M+NH4]+ 762.46612 258.2
[M+K]+ 783.39546 253.8
[M+H-H2O]+ 727.42956 232.0
[M+HCOO]- 789.43050 259.1
[M+CH3COO]- 803.44615 294.8
[M+Na-2H]- 765.40697 271.8
[M]+ 744.43175 289.1
[M]- 744.43285 289.1
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.