CID 491630

Schembl13708052

Structural Information

Molecular Formula
C38H55N5O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC=C)C(=O)NC(CC=C)C(=O)C(=O)NCC(=O)NC(C2=CC=CC=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C38H55N5O9/c1-8-16-27(32(45)35(48)39-22-29(44)42-31(26-20-14-11-15-21-26)36(49)52-38(5,6)7)40-33(46)28(17-9-2)41-34(47)30(25-18-12-10-13-19-25)43-37(50)51-23-24(3)4/h8-9,11,14-15,20-21,24-25,27-28,30-31H,1-2,10,12-13,16-19,22-23H2,3-7H3,(H,39,48)(H,40,46)(H,41,47)(H,42,44)(H,43,50)
InChIKey
KMRHEDNDVOCJQX-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]pent-4-enoylamino]-2-oxohex-5-enoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

725.39996 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.40724 242.4
[M+Na]+ 748.38918 262.2
[M-H]- 724.39268 263.3
[M+NH4]+ 743.43378 262.2
[M+K]+ 764.36312 256.2
[M+H-H2O]+ 708.39722 246.2
[M+HCOO]- 770.39816 232.6
[M+CH3COO]- 784.41381 296.1
[M+Na-2H]- 746.37463 292.3
[M]+ 725.39941 235.6
[M]- 725.40051 235.6
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