CID 470811

(2s)-2-[[(5s)-5-[[(2s,3s)-2-[[(2s,3r)-3-hydroxy-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-3-methyl-pentanoyl]amino]-2-(2-naphthylmethyl)-4-oxo-nonanoyl]amino]pentanediamide

Structural Information

Molecular Formula
C44H56N8O8
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)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C3=NC4=CC=CC=C4N=C3
InChI
InChI=1S/C44H56N8O8/c1-5-7-14-33(36(54)23-30(41(57)50-34(40(46)56)19-20-37(45)55)22-27-17-18-28-12-8-9-13-29(28)21-27)49-43(59)38(25(3)6-2)51-44(60)39(26(4)53)52-42(58)35-24-47-31-15-10-11-16-32(31)48-35/h8-13,15-18,21,24-26,30,33-34,38-39,53H,5-7,14,19-20,22-23H2,1-4H3,(H2,45,55)(H2,46,56)(H,49,59)(H,50,57)(H,51,60)(H,52,58)/t25-,26+,30?,33-,34-,38-,39-/m0/s1
InChIKey
CQIWZWKMYWUSGR-KRLWXKOZSA-N
Compound name
(2S)-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-3-methylpentanoyl]amino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.4221 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.42938 276.2
[M+Na]+ 847.41132 277.7
[M-H]- 823.41482 279.7
[M+NH4]+ 842.45592 279.6
[M+K]+ 863.38526 268.6
[M+H-H2O]+ 807.41936 252.9
[M+HCOO]- 869.42030 280.0
[M+CH3COO]- 883.43595 282.6
[M+Na-2H]- 845.39677 308.2
[M]+ 824.42155 324.7
[M]- 824.42265 324.7
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.