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]+ 736.40285 261.6
[M+Na]+ 758.38479 262.8
[M-H]- 734.38829 263.4
[M+NH4]+ 753.42939 263.9
[M+K]+ 774.35873 253.7
[M+H-H2O]+ 718.39283 238.0
[M+HCOO]- 780.39377 264.7
[M+CH3COO]- 794.40942 295.9
[M+Na-2H]- 756.37024 284.9
[M]+ 735.39502 299.9
[M]- 735.39612 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.