CID 470808

Qui-ile-nle.psi.[coch2]-(d or l)-nle-gln-arg-nh2

Structural Information

Molecular Formula
C39H61N11O7
SMILES
CCCC[C@@H](C(=O)CC(CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C1=NC2=CC=CC=C2N=C1
InChI
InChI=1S/C39H61N11O7/c1-5-8-13-24(35(54)49-29(18-19-32(40)52)36(55)48-28(34(41)53)17-12-20-44-39(42)43)21-31(51)27(14-9-6-2)47-38(57)33(23(4)7-3)50-37(56)30-22-45-25-15-10-11-16-26(25)46-30/h10-11,15-16,22-24,27-29,33H,5-9,12-14,17-21H2,1-4H3,(H2,40,52)(H2,41,53)(H,47,57)(H,48,55)(H,49,54)(H,50,56)(H4,42,43,44)/t23-,24?,27-,28-,29-,33-/m0/s1
InChIKey
KESYNHVZEQEUBZ-MJARUNSYSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-2-butyl-5-[[(2S,3S)-3-methyl-2-(quinoxaline-2-carbonylamino)pentanoyl]amino]-4-oxononanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.4755 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.48278 279.4
[M+Na]+ 818.46472 276.8
[M-H]- 794.46822 280.3
[M+NH4]+ 813.50932 280.9
[M+K]+ 834.43866 272.4
[M+H-H2O]+ 778.47276 256.7
[M+HCOO]- 840.47370 281.1
[M+CH3COO]- 854.48935 324.1
[M+Na-2H]- 816.45017 315.6
[M]+ 795.47495 321.5
[M]- 795.47605 321.5
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.