CID 9875671

Alirinetide

Structural Information

Molecular Formula
C36H54N12O9
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C36H54N12O9/c1-20(29(51)46-26(34(56)57)10-6-16-43-36(40)41)44-32(54)27(18-22-11-13-23(50)14-12-22)47-31(53)25(9-5-15-42-35(38)39)45-33(55)28(19-49)48-30(52)24(37)17-21-7-3-2-4-8-21/h2-4,7-8,11-14,20,24-28,49-50H,5-6,9-10,15-19,37H2,1H3,(H,44,54)(H,45,55)(H,46,51)(H,47,53)(H,48,52)(H,56,57)(H4,38,39,42)(H4,40,41,43)/t20-,24-,25-,26-,27-,28-/m0/s1
InChIKey
WVPOPWDCSFQEBI-HJJAOGADSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

118
Patents

798.4137 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.42098 274.4
[M+Na]+ 821.40292 270.0
[M-H]- 797.40642 277.9
[M+NH4]+ 816.44752 276.2
[M+K]+ 837.37686 272.9
[M+H-H2O]+ 781.41096 251.3
[M+HCOO]- 843.41190 276.1
[M+CH3COO]- 857.42755 278.4
[M+Na-2H]- 819.38837 318.9
[M]+ 798.41315 313.0
[M]- 798.41425 313.0
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

patents stripe