CID 3008067

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

Structural Information

Molecular Formula
C37H51N7O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C37H51N7O6/c1-7-12-27(32(45)36(49)40-23(6)24-13-9-8-10-14-24)41-35(48)31-26-16-11-15-25(26)20-44(31)37(50)30(22(4)5)43-34(47)29(21(2)3)42-33(46)28-19-38-17-18-39-28/h8-10,13-14,17-19,21-23,25-27,29-31H,7,11-12,15-16,20H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t23-,25?,26?,27?,29-,30-,31-/m0/s1
InChIKey
WFVJLROVGLXFHD-NJBHAJGMSA-N
Compound name
(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-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

689.3901 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.39738 255.7
[M+Na]+ 712.37932 246.0
[M-H]- 688.38282 260.6
[M+NH4]+ 707.42392 251.8
[M+K]+ 728.35326 248.7
[M+H-H2O]+ 672.38736 246.6
[M+HCOO]- 734.38830 261.9
[M+CH3COO]- 748.40395 288.7
[M+Na-2H]- 710.36477 272.2
[M]+ 689.38955 291.5
[M]- 689.39065 291.5
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.