CID 49766875

Methyl (1s,4s,5r,6r)-3-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-4-[[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

Structural Information

Molecular Formula
C36H51N7O8
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@@H]3[C@@H]([C@H]3C(=O)OC)CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C36H51N7O8/c1-6-10-22(28(44)33(48)39-20-13-14-20)40-32(47)27-24-21(25(24)35(50)51-5)18-43(27)34(49)29(36(2,3)4)42-31(46)26(19-11-8-7-9-12-19)41-30(45)23-17-37-15-16-38-23/h15-17,19-22,24-27,29H,6-14,18H2,1-5H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t21-,22-,24+,25+,26-,27-,29+/m0/s1
InChIKey
ANDJUCKPOZVPPU-IBSHWJBOSA-N
Compound name
methyl (1R,2S,5S,6R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.3799 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.38718 231.8
[M+Na]+ 732.36912 237.2
[M-H]- 708.37262 232.0
[M+NH4]+ 727.41372 234.2
[M+K]+ 748.34306 228.8
[M+H-H2O]+ 692.37716 209.3
[M+HCOO]- 754.37810 235.9
[M+CH3COO]- 768.39375 284.6
[M+Na-2H]- 730.35457 253.0
[M]+ 709.37935 256.0
[M]- 709.38045 256.0
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.