CID 470813

(2s)-2-[[(5s)-2-(2-naphthylmethyl)-4-oxo-5-(quinoxaline-2-carbonylamino)nonanoyl]amino]pentanediamide

Structural Information

Molecular Formula
C34H38N6O5
SMILES
CCCC[C@@H](C(=O)CC(CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)C3=NC4=CC=CC=C4N=C3
InChI
InChI=1S/C34H38N6O5/c1-2-3-10-27(39-34(45)29-20-37-25-11-6-7-12-26(25)38-29)30(41)19-24(33(44)40-28(32(36)43)15-16-31(35)42)18-21-13-14-22-8-4-5-9-23(22)17-21/h4-9,11-14,17,20,24,27-28H,2-3,10,15-16,18-19H2,1H3,(H2,35,42)(H2,36,43)(H,39,45)(H,40,44)/t24?,27-,28-/m0/s1
InChIKey
SGHMICIUTKIMMV-ACFUZCEKSA-N
Compound name
(2S)-2-[[(5S)-2-(naphthalen-2-ylmethyl)-4-oxo-5-(quinoxaline-2-carbonylamino)nonanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.29034 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.29762 242.6
[M+Na]+ 633.27956 239.2
[M-H]- 609.28306 245.0
[M+NH4]+ 628.32416 240.1
[M+K]+ 649.25350 236.9
[M+H-H2O]+ 593.28760 230.4
[M+HCOO]- 655.28854 254.6
[M+CH3COO]- 669.30419 275.7
[M+Na-2H]- 631.26501 240.5
[M]+ 610.28979 242.8
[M]- 610.29089 242.8
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.