CID 3008412

(3s)-n-[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-2-[(2s)-3,3-dimethyl-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
C33H49N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19?,21?,22-,24-,25-,27+/m0/s1
InChIKey
KOKNYEMMHABSGG-FHCKHGMOSA-N
Compound name
(3S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-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

3
References

0
Patents

639.37445 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.38173 237.4
[M+Na]+ 662.36367 232.2
[M-H]- 638.36717 242.7
[M+NH4]+ 657.40827 232.8
[M+K]+ 678.33761 230.7
[M+H-H2O]+ 622.37171 232.1
[M+HCOO]- 684.37265 245.0
[M+CH3COO]- 698.38830 277.3
[M+Na-2H]- 660.34912 229.0
[M]+ 639.37390 238.5
[M]- 639.37500 238.5
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.