CID 6482454

Bdbm9930

Structural Information

Molecular Formula
C36H53N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C36H53N5O9/c1-4-12-26(31(43)34(46)37-20-28(42)40-30(35(47)48)25-17-9-6-10-18-25)38-32(44)27(19-23-13-11-14-23)39-33(45)29(24-15-7-5-8-16-24)41-36(49)50-21-22(2)3/h6,9-10,17-18,22-24,26-27,29-30H,4-5,7-8,11-16,19-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
InChIKey
UWVAIHDUFUEXNR-AGDVDVTHSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-3-cyclobutyl-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

699.38434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.39162 266.2
[M+Na]+ 722.37356 265.1
[M-H]- 698.37706 255.1
[M+NH4]+ 717.41816 253.2
[M+K]+ 738.34750 259.4
[M+H-H2O]+ 682.38160 243.4
[M+HCOO]- 744.38254 229.0
[M+CH3COO]- 758.39819 290.1
[M+Na-2H]- 720.35901 298.1
[M]+ 699.38379 298.5
[M]- 699.38489 298.5
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

patents stripe