CID 15955415

(3s)-n-[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-2-[(2s)-3,3-dimethyl-2-[[(2s)-2-(pyrazine-2-carbonylamino)pentanoyl]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](CCC)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C33H49N7O6/c1-6-9-22(26(41)31(45)36-20-13-14-20)37-30(44)25-21-12-8-11-19(21)18-40(25)32(46)27(33(3,4)5)39-28(42)23(10-7-2)38-29(43)24-17-34-15-16-35-24/h15-17,19-23,25,27H,6-14,18H2,1-5H3,(H,36,45)(H,37,44)(H,38,43)(H,39,42)/t19?,21?,22-,23-,25-,27+/m0/s1
InChIKey
PYBDKVXCXOXUTP-MWVQNLOISA-N
Compound name
(3S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(pyrazine-2-carbonylamino)pentanoyl]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

1
References

0
Patents

639.37445 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.38173 239.1
[M+Na]+ 662.36367 234.0
[M-H]- 638.36717 244.2
[M+NH4]+ 657.40827 234.4
[M+K]+ 678.33761 231.8
[M+H-H2O]+ 622.37171 233.2
[M+HCOO]- 684.37265 247.4
[M+CH3COO]- 698.38830 276.6
[M+Na-2H]- 660.34912 231.4
[M]+ 639.37390 240.5
[M]- 639.37500 240.5
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.