CID 3008008

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

Structural Information

Molecular Formula
C32H47N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C32H47N7O6/c1-6-8-22(27(40)31(44)35-20-11-12-20)36-30(43)26-21-10-7-9-19(21)16-39(26)32(45)25(18(4)5)38-29(42)24(17(2)3)37-28(41)23-15-33-13-14-34-23/h13-15,17-22,24-26H,6-12,16H2,1-5H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t19?,21?,22?,24-,25-,26-/m0/s1
InChIKey
RJUXWBNDZWRQEF-HEBIENGKSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]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

4
References

0
Patents

625.35876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.36604 235.1
[M+Na]+ 648.34798 229.8
[M-H]- 624.35148 240.4
[M+NH4]+ 643.39258 230.7
[M+K]+ 664.32192 228.2
[M+H-H2O]+ 608.35602 229.0
[M+HCOO]- 670.35696 243.6
[M+CH3COO]- 684.37261 275.9
[M+Na-2H]- 646.33343 224.4
[M]+ 625.35821 235.9
[M]- 625.35931 235.9
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.