CID 504196

Chembl13442

Structural Information

Molecular Formula
C36H57N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C36H57N7O8/c1-8-22(7)29(43-32(46)25(17-20(3)4)40-33(47)27-19-37-15-16-38-27)34(48)41-26(18-23-13-11-10-12-14-23)31(45)39-24(9-2)30(44)35(49)42-28(21(5)6)36(50)51/h15-16,19-26,28-29H,8-14,17-18H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,49)(H,43,46)(H,50,51)/t22-,24-,25-,26-,28-,29-/m0/s1
InChIKey
DIROIABUGPDKJH-HPWCXNRPSA-N
Compound name
(2S)-2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.4269 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.43418 262.4
[M+Na]+ 738.41612 260.7
[M-H]- 714.41962 264.4
[M+NH4]+ 733.46072 264.0
[M+K]+ 754.39006 251.5
[M+H-H2O]+ 698.42416 239.1
[M+HCOO]- 760.42510 264.8
[M+CH3COO]- 774.44075 296.6
[M+Na-2H]- 736.40157 293.7
[M]+ 715.42635 301.2
[M]- 715.42745 301.2
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.