CID 504191

Chembl13773

Structural Information

Molecular Formula
C34H53N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C34H53N7O8/c1-6-21(5)28(41-31(46)24(17-20(3)4)39-32(47)26-19-35-15-16-36-26)33(48)40-25(18-22-11-9-8-10-12-22)30(45)38-23(7-2)29(44)34(49)37-14-13-27(42)43/h15-16,19-25,28H,6-14,17-18H2,1-5H3,(H,37,49)(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H,42,43)/t21-,23-,24-,25-,28-/m0/s1
InChIKey
KNUPSKTYHADVRA-FTVGXNHISA-N
Compound name
3-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.39557 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.40285 256.0
[M+Na]+ 710.38479 254.4
[M-H]- 686.38829 256.2
[M+NH4]+ 705.42939 257.2
[M+K]+ 726.35873 246.0
[M+H-H2O]+ 670.39283 233.1
[M+HCOO]- 732.39377 225.6
[M+CH3COO]- 746.40942 290.1
[M+Na-2H]- 708.37024 285.5
[M]+ 687.39502 290.9
[M]- 687.39612 290.9
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.