CID 3011885

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

Structural Information

Molecular Formula
C33H49N7O7
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)OC)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C33H49N7O7/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(3,4)5)39-29(43)24(18(2)47-6)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)/t18-,19?,21?,22?,24-,25-,27+/m0/s1
InChIKey
GTBJOPZBMTXXNS-HGMYJZGYSA-N
Compound name
(3S)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S,3S)-3-methoxy-2-(pyrazine-2-carbonylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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

655.3693 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.37658 238.9
[M+Na]+ 678.35852 233.2
[M-H]- 654.36202 244.1
[M+NH4]+ 673.40312 233.4
[M+K]+ 694.33246 232.5
[M+H-H2O]+ 638.36656 233.6
[M+HCOO]- 700.36750 246.5
[M+CH3COO]- 714.38315 279.3
[M+Na-2H]- 676.34397 248.2
[M]+ 655.36875 241.2
[M]- 655.36985 241.2
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.