CID 3011887

Chembl366261

Structural Information

Molecular Formula
C37H55N7O6
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C37H55N7O6/c1-5-10-26(30(45)35(49)40-24-15-16-24)41-34(48)29-25-14-9-13-23(25)21-44(29)36(50)31(37(2,3)4)43-32(46)27(19-22-11-7-6-8-12-22)42-33(47)28-20-38-17-18-39-28/h17-18,20,22-27,29,31H,5-16,19,21H2,1-4H3,(H,40,49)(H,41,48)(H,42,47)(H,43,46)/t23?,25?,26?,27-,29-,31+/m0/s1
InChIKey
GTFAKIPDKMDOBK-YASJGVTOSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-3-cyclohexyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-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

2
References

1
Patents

693.4214 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.42868 241.6
[M+Na]+ 716.41062 232.9
[M-H]- 692.41412 247.9
[M+NH4]+ 711.45522 234.0
[M+K]+ 732.38456 231.4
[M+H-H2O]+ 676.41866 235.7
[M+HCOO]- 738.41960 245.9
[M+CH3COO]- 752.43525 284.8
[M+Na-2H]- 714.39607 256.7
[M]+ 693.42085 238.3
[M]- 693.42195 238.3
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

patents stripe