CID 3011884

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

Structural Information

Molecular Formula
C34H51N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C34H51N7O6/c1-7-10-23(27(42)32(46)37-21-13-14-21)38-31(45)26-22-12-9-11-20(22)18-41(26)33(47)28(34(4,5)6)40-30(44)25(19(3)8-2)39-29(43)24-17-35-15-16-36-24/h15-17,19-23,25-26,28H,7-14,18H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t19-,20?,22?,23?,25-,26-,28+/m0/s1
InChIKey
RVJBUCMHUAHGDW-LLVPQAIYSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-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

2
References

0
Patents

653.3901 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.39738 241.0
[M+Na]+ 676.37932 235.3
[M-H]- 652.38282 246.1
[M+NH4]+ 671.42392 235.8
[M+K]+ 692.35326 233.7
[M+H-H2O]+ 636.38736 235.5
[M+HCOO]- 698.38830 248.2
[M+CH3COO]- 712.40395 279.9
[M+Na-2H]- 674.36477 232.2
[M]+ 653.38955 242.3
[M]- 653.39065 242.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.