CID 444384

Chembl356871

Structural Information

Molecular Formula
C25H40N8O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CN=CN2)N
InChI
InChI=1S/C25H40N8O7/c1-5-13(2)20(24(38)31-15(4)25(39)40)32-23(37)18-7-6-8-33(18)19(34)11-28-21(35)14(3)30-22(36)17(26)9-16-10-27-12-29-16/h10,12-15,17-18,20H,5-9,11,26H2,1-4H3,(H,27,29)(H,28,35)(H,30,36)(H,31,38)(H,32,37)(H,39,40)/t13-,14-,15-,17-,18-,20-/m0/s1
InChIKey
QTLUBFOJUWRLJZ-BKMLAKOTSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

564.302 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30928 231.1
[M+Na]+ 587.29122 230.6
[M-H]- 563.29472 229.9
[M+NH4]+ 582.33582 232.3
[M+K]+ 603.26516 230.7
[M+H-H2O]+ 547.29926 209.5
[M+HCOO]- 609.30020 233.6
[M+CH3COO]- 623.31585 263.1
[M+Na-2H]- 585.27667 249.8
[M]+ 564.30145 260.4
[M]- 564.30255 260.4
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.