CID 3009737

(3s,3as,6ar)-n-[1-ethyl-2,3-dioxo-3-[[(1s)-1-phenylethyl]amino]propyl]-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C36H47N7O6
SMILES
CCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]3CC=C[C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C36H47N7O6/c1-7-26(31(44)35(48)39-22(6)23-12-9-8-10-13-23)40-34(47)30-25-15-11-14-24(25)19-43(30)36(49)29(21(4)5)42-33(46)28(20(2)3)41-32(45)27-18-37-16-17-38-27/h8-14,16-18,20-22,24-26,28-30H,7,15,19H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,26?,28-,29-,30-/m0/s1
InChIKey
WFZBZQYRXMSZNH-QBXJSKMHSA-N
Compound name
(3S,3aS,6aR)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.35876 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.36604 252.0
[M+Na]+ 696.34798 243.5
[M-H]- 672.35148 257.5
[M+NH4]+ 691.39258 248.8
[M+K]+ 712.32192 246.1
[M+H-H2O]+ 656.35602 242.7
[M+HCOO]- 718.35696 259.8
[M+CH3COO]- 732.37261 285.7
[M+Na-2H]- 694.33343 268.1
[M]+ 673.35821 250.6
[M]- 673.35931 250.6
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.