CID 3008413

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

Structural Information

Molecular Formula
C34H53N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC(C)CC)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C34H53N7O6/c1-9-12-23(27(42)32(46)37-20(5)10-2)38-31(45)26-22-14-11-13-21(22)18-41(26)33(47)28(34(6,7)8)40-30(44)25(19(3)4)39-29(43)24-17-35-15-16-36-24/h15-17,19-23,25-26,28H,9-14,18H2,1-8H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t20?,21?,22?,23-,25-,26-,28+/m0/s1
InChIKey
VDTVFWIEFFGHNK-MIKZYTHVSA-N
Compound name
(3S)-N-[(3S)-1-(butan-2-ylamino)-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

1
References

0
Patents

655.40576 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.41304 252.4
[M+Na]+ 678.39498 244.2
[M-H]- 654.39848 254.4
[M+NH4]+ 673.43958 250.9
[M+K]+ 694.36892 247.2
[M+H-H2O]+ 638.40302 244.9
[M+HCOO]- 700.40396 257.9
[M+CH3COO]- 714.41961 283.1
[M+Na-2H]- 676.38043 264.0
[M]+ 655.40521 251.4
[M]- 655.40631 251.4
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.