CID 3011889

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

Structural Information

Molecular Formula
C37H57N7O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)CC)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/C37H57N7O6/c1-7-13-26(30(45)35(49)40-22(3)8-2)41-34(48)29-25-17-12-16-24(25)21-44(29)36(50)31(37(4,5)6)43-33(47)28(23-14-10-9-11-15-23)42-32(46)27-20-38-18-19-39-27/h18-20,22-26,28-29,31H,7-17,21H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t22-,24?,25?,26?,28-,29-,31+/m0/s1
InChIKey
QUYMXKYHCFJIIB-ZTTOWXRZSA-N
Compound name
(3S)-N-[1-[[(2S)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]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

695.437 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.44428 254.6
[M+Na]+ 718.42622 243.3
[M-H]- 694.42972 258.1
[M+NH4]+ 713.47082 250.7
[M+K]+ 734.40016 245.7
[M+H-H2O]+ 678.43426 246.4
[M+HCOO]- 740.43520 257.0
[M+CH3COO]- 754.45085 288.4
[M+Na-2H]- 716.41167 271.3
[M]+ 695.43645 248.8
[M]- 695.43755 248.8
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.