CID 491658

Schembl13708083

Structural Information

Molecular Formula
C39H53N5O9
SMILES
CC(C)(C)OC(=O)C(C1=CC=CC=C1)NC(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)C(CC3CC3)NC(=O)C(C4CCCCC4)NC(=O)OCC#C
InChI
InChI=1S/C39H53N5O9/c1-5-20-52-38(51)44-31(26-12-8-6-9-13-26)35(48)42-29(22-25-18-19-25)34(47)41-28(21-24-16-17-24)33(46)36(49)40-23-30(45)43-32(27-14-10-7-11-15-27)37(50)53-39(2,3)4/h1,7,10-11,14-15,24-26,28-29,31-32H,6,8-9,12-13,16-23H2,2-4H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)
InChIKey
DTZXPPMTTHLQBD-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(prop-2-ynoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

735.38434 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.39162 232.4
[M+Na]+ 758.37356 257.1
[M-H]- 734.37706 252.3
[M+NH4]+ 753.41816 276.1
[M+K]+ 774.34750 227.3
[M+H-H2O]+ 718.38160 227.9
[M+HCOO]- 780.38254 261.0
[M+CH3COO]- 794.39819 284.7
[M+Na-2H]- 756.35901 279.9
[M]+ 735.38379 277.1
[M]- 735.38489 277.1
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