CID 470814

Abz-ile-nle.psi.[chohch2]-(dl)-2-nal-gln-arg-nh2

Structural Information

Molecular Formula
C41H71N11O9
SMILES
CCCC[C@@H](C(CC(CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC=C1N
InChI
InChI=1S/C41H71N11O9/c1-6-9-14-25(36(57)50-30(19-20-32(43)55)38(59)49-29(35(44)56)18-13-21-47-41(45)46)22-31(54)28(17-10-7-2)48-39(60)33(23(4)8-3)51-40(61)34(24(5)53)52-37(58)26-15-11-12-16-27(26)42/h11-12,15-16,23-25,28-31,33-34,53-54H,6-10,13-14,17-22,42H2,1-5H3,(H2,43,55)(H2,44,56)(H,48,60)(H,49,59)(H,50,57)(H,51,61)(H,52,58)(H4,45,46,47)/t23-,24+,25?,28-,29-,30-,31?,33-,34-/m0/s1
InChIKey
LOJXLYPPCFUSIT-XBZMMSMISA-N
Compound name
(2S)-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-2-butyl-4-hydroxynonanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

861.54364 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.55092 294.0
[M+Na]+ 884.53286 288.7
[M-H]- 860.53636 299.0
[M+NH4]+ 879.57746 295.7
[M+K]+ 900.50680 288.9
[M+H-H2O]+ 844.54090 271.1
[M+HCOO]- 906.54184 295.2
[M+CH3COO]- 920.55749 297.1
[M+Na-2H]- 882.51831 339.1
[M]+ 861.54309 333.5
[M]- 861.54419 333.5
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

No patent data available for this compound.