CID 15955408

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

Structural Information

Molecular Formula
C38H59N7O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C(C)C)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C38H59N7O6/c1-8-13-27(31(46)36(50)41-23(4)22(2)3)42-35(49)30-26-17-12-16-25(26)21-45(30)37(51)32(38(5,6)7)44-34(48)29(24-14-10-9-11-15-24)43-33(47)28-20-39-18-19-40-28/h18-20,22-27,29-30,32H,8-17,21H2,1-7H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t23-,25?,26?,27?,29-,30-,32+/m0/s1
InChIKey
DHZPDCCMEPXKNS-YIEYXKGJSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-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

709.4527 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.45998 256.4
[M+Na]+ 732.44192 257.8
[M-H]- 708.44542 256.7
[M+NH4]+ 727.48652 258.3
[M+K]+ 748.41586 254.0
[M+H-H2O]+ 692.44996 249.3
[M+HCOO]- 754.45090 259.2
[M+CH3COO]- 768.46655 291.7
[M+Na-2H]- 730.42737 275.0
[M]+ 709.45215 288.2
[M]- 709.45325 288.2
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.