CID 3007863

Chembl424775

Structural Information

Molecular Formula
C38H51N7O8
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=C
InChI
InChI=1S/C38H51N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h7,9-11,14-15,17-18,21-23,25-27,29-31H,1,8,12-13,16,19-20H2,2-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1
InChIKey
NYYPPZVRQXLOCV-IKOIRIOISA-N
Compound name
(2S)-2-[[(3S)-3-[[(2S,3S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.3799 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.38718 260.2
[M+Na]+ 756.36912 261.2
[M-H]- 732.37262 262.1
[M+NH4]+ 751.41372 262.4
[M+K]+ 772.34306 252.2
[M+H-H2O]+ 716.37716 236.5
[M+HCOO]- 778.37810 263.3
[M+CH3COO]- 792.39375 295.5
[M+Na-2H]- 754.35457 283.4
[M]+ 733.37935 298.4
[M]- 733.38045 298.4
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.