CID 16074159

Nh2-ile-lys-gln-glu-phe-nh2

Structural Information

Molecular Formula
C31H50N8O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N
InChI
InChI=1S/C31H50N8O8/c1-3-18(2)26(34)31(47)38-20(11-7-8-16-32)28(44)36-21(12-14-24(33)40)29(45)37-22(13-15-25(41)42)30(46)39-23(27(35)43)17-19-9-5-4-6-10-19/h4-6,9-10,18,20-23,26H,3,7-8,11-17,32,34H2,1-2H3,(H2,33,40)(H2,35,43)(H,36,44)(H,37,45)(H,38,47)(H,39,46)(H,41,42)/t18?,20-,21-,22-,23-,26-/m0/s1
InChIKey
KMKJBPOJYAPFSZ-MECPNAOFSA-N
Compound name
(4S)-4-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3752 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.38248 254.0
[M+Na]+ 685.36442 252.1
[M-H]- 661.36792 256.9
[M+NH4]+ 680.40902 256.4
[M+K]+ 701.33836 250.6
[M+H-H2O]+ 645.37246 233.1
[M+HCOO]- 707.37340 257.2
[M+CH3COO]- 721.38905 294.5
[M+Na-2H]- 683.34987 293.0
[M]+ 662.37465 292.9
[M]- 662.37575 292.9
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.