CID 3011888

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

Structural Information

Molecular Formula
C36H47N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4=CC=CC=C4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C36H47N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h6-8,11-12,17-19,22-25,27-28,30H,5,9-10,13-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22?,24?,25?,27-,28-,30+/m0/s1
InChIKey
DJVIUMSUJZRZDJ-PGPUHURSSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-phenyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

673.35876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.36604 238.5
[M+Na]+ 696.34798 232.6
[M-H]- 672.35148 246.4
[M+NH4]+ 691.39258 231.8
[M+K]+ 712.32192 230.8
[M+H-H2O]+ 656.35602 232.2
[M+HCOO]- 718.35696 247.2
[M+CH3COO]- 732.37261 280.9
[M+Na-2H]- 694.33343 232.3
[M]+ 673.35821 238.6
[M]- 673.35931 238.6
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.