CID 491599

Schembl13708015

Structural Information

Molecular Formula
C36H53N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC2OCCCO2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C36H53N5O11/c1-4-12-25(31(43)34(46)37-20-27(42)40-30(35(47)48)24-15-9-6-10-16-24)38-32(44)26(19-28-50-17-11-18-51-28)39-33(45)29(23-13-7-5-8-14-23)41-36(49)52-21-22(2)3/h6,9-10,15-16,22-23,25-26,28-30H,4-5,7-8,11-14,17-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)
InChIKey
YBTIWYVRWNOJDE-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dioxan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

731.37415 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.38143 276.7
[M+Na]+ 754.36337 272.6
[M-H]- 730.36687 278.7
[M+NH4]+ 749.40797 277.8
[M+K]+ 770.33731 270.7
[M+H-H2O]+ 714.37141 257.2
[M+HCOO]- 776.37235 278.4
[M+CH3COO]- 790.38800 296.0
[M+Na-2H]- 752.34882 310.7
[M]+ 731.37360 308.0
[M]- 731.37470 308.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe