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

21
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

No literature data available for this compound.

Patent stripe

patents stripe