CID 3007864

Chembl353315

Structural Information

Molecular Formula
C38H53N7O8
SMILES
CCC[C@H]1CCN([C@@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C38H53N7O8/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/h9-11,14-15,17-18,21-23,25-27,29-31H,7-8,12-13,16,19-20H2,1-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1
InChIKey
YAJCEHYUNAGVAM-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-propylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

735.39557 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.402846 261.6
[M+Na]+ 758.384788 262.8
[M-H]- 734.388294 263.4
[M+NH4]+ 753.429393 263.9
[M+K]+ 774.358728 253.7
[M+H-H2O]+ 718.392830 238.0
[M+HCOO]- 780.393771 264.7
[M+CH3COO]- 794.409421 295.9
[M+Na-2H]- 756.370236 284.9
[M]+ 735.39502142 299.9
[M]- 735.39611858 299.9
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.