CID 491577

Schembl13707997

Structural Information

Molecular Formula
C36H53N5O9S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC2SCCCS2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C36H53N5O9S2/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(19-28-51-17-11-18-52-28)39-33(45)29(23-13-7-5-8-14-23)41-36(49)50-21-22(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
CIMKRSGIQKYMHI-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithian-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

763.3285 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.33578 265.6
[M+Na]+ 786.31772 267.9
[M-H]- 762.32122 269.5
[M+NH4]+ 781.36232 269.4
[M+K]+ 802.29166 261.3
[M+H-H2O]+ 746.32576 245.2
[M+HCOO]- 808.32670 270.2
[M+CH3COO]- 822.34235 294.1
[M+Na-2H]- 784.30317 300.0
[M]+ 763.32795 308.6
[M]- 763.32905 308.6
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