CID 504192

Chembl274131

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)N(C)CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C34H53N7O8/c1-7-21(5)28(40-31(46)24(16-20(3)4)38-32(47)26-18-35-14-15-36-26)33(48)39-25(17-22-12-10-9-11-13-22)30(45)37-23(8-2)29(44)34(49)41(6)19-27(42)43/h14-15,18,20-25,28H,7-13,16-17,19H2,1-6H3,(H,37,45)(H,38,47)(H,39,48)(H,40,46)(H,42,43)/t21-,23-,24-,25-,28-/m0/s1
InChIKey
KFWZSGLLGOZTAI-FTVGXNHISA-N
Compound name
2-[[(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]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.39557 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.40285 257.7
[M+Na]+ 710.38479 256.2
[M-H]- 686.38829 260.9
[M+NH4]+ 705.42939 261.4
[M+K]+ 726.35873 246.9
[M+H-H2O]+ 670.39283 234.8
[M+HCOO]- 732.39377 225.5
[M+CH3COO]- 746.40942 292.4
[M+Na-2H]- 708.37024 287.9
[M]+ 687.39502 295.1
[M]- 687.39612 295.1
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.