CID 3007862

Chembl176172

Structural Information

Molecular Formula
C37H51N7O8
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)CC
InChI
InChI=1S/C37H51N7O8/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h9-11,13-14,16-17,20-22,24-26,28-30H,7-8,12,15,18-19H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t24-,25-,26-,28+,29+,30-/m0/s1
InChIKey
OFCKEZCPNOZAFK-OEMKRMTGSA-N
Compound name
(2S)-2-[[(3S)-3-[[(2S,3S)-3-ethyl-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.3799 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.38718 258.9
[M+Na]+ 744.36912 260.0
[M-H]- 720.37262 260.6
[M+NH4]+ 739.41372 261.1
[M+K]+ 760.34306 251.1
[M+H-H2O]+ 704.37716 235.3
[M+HCOO]- 766.37810 262.0
[M+CH3COO]- 780.39375 293.4
[M+Na-2H]- 742.35457 282.0
[M]+ 721.37935 297.1
[M]- 721.38045 297.1
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.