CID 470809

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

Structural Information

Molecular Formula
C33H50N10O6
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)C1=NC2=CC=CC=C2N=C1
InChI
InChI=1S/C33H50N10O6/c1-3-5-10-20(18-27(44)23(11-6-4-2)41-32(49)26-19-39-21-12-7-8-13-22(21)40-26)30(47)43-25(15-16-28(34)45)31(48)42-24(29(35)46)14-9-17-38-33(36)37/h7-8,12-13,19-20,23-25H,3-6,9-11,14-18H2,1-2H3,(H2,34,45)(H2,35,46)(H,41,49)(H,42,48)(H,43,47)(H4,36,37,38)/t20?,23-,24-,25-/m0/s1
InChIKey
AINFHRCKIRJOJQ-FQNOENOBSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-2-butyl-4-oxo-5-(quinoxaline-2-carbonylamino)nonanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.3915 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.39878 257.4
[M+Na]+ 705.38072 256.6
[M-H]- 681.38422 256.2
[M+NH4]+ 700.42532 259.0
[M+K]+ 721.35466 252.2
[M+H-H2O]+ 665.38876 236.0
[M+HCOO]- 727.38970 259.7
[M+CH3COO]- 741.40535 301.7
[M+Na-2H]- 703.36617 290.0
[M]+ 682.39095 296.5
[M]- 682.39205 296.5
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.