CID 3008009

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

Structural Information

Molecular Formula
C33H51N7O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)CC)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C33H51N7O6/c1-8-11-23(28(41)32(45)36-20(7)9-2)37-31(44)27-22-13-10-12-21(22)17-40(27)33(46)26(19(5)6)39-30(43)25(18(3)4)38-29(42)24-16-34-14-15-35-24/h14-16,18-23,25-27H,8-13,17H2,1-7H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t20-,21?,22?,23?,25-,26-,27-/m0/s1
InChIKey
LHYXNPHHRXIDQE-MCCYYFOCSA-N
Compound name
(3S)-N-[1-[[(2S)-butan-2-yl]amino]-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

1
References

0
Patents

641.3901 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.39738 250.7
[M+Na]+ 664.37932 242.4
[M-H]- 640.38282 252.7
[M+NH4]+ 659.42392 249.5
[M+K]+ 680.35326 245.3
[M+H-H2O]+ 624.38736 242.4
[M+HCOO]- 686.38830 257.1
[M+CH3COO]- 700.40395 281.6
[M+Na-2H]- 662.36477 265.6
[M]+ 641.38955 249.4
[M]- 641.39065 249.4
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.