CID 504188

Chembl264215

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.39557 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.40285 242.7
[M+Na]+ 710.38479 265.1
[M-H]- 686.38829 262.3
[M+NH4]+ 705.42939 262.4
[M+K]+ 726.35873 256.2
[M+H-H2O]+ 670.39283 249.6
[M+HCOO]- 732.39377 230.2
[M+CH3COO]- 746.40942 291.1
[M+Na-2H]- 708.37024 286.5
[M]+ 687.39502 234.9
[M]- 687.39612 234.9
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.