CID 15956017

Tert-butyl n-[(1s)-1-cyclohexyl-2-[(2s)-2-[1-[2-[[2-[[(1r)-2-(dimethylamino)-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butylcarbamoyl]-3-azabicyclo[2.2.1]heptan-3-yl]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C38H56N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2C3CCC(C3)N2C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H56N6O8/c1-7-14-27(32(46)34(48)39-22-28(45)41-29(35(49)43(5)6)23-15-10-8-11-16-23)40-33(47)31-25-19-20-26(21-25)44(31)36(50)30(24-17-12-9-13-18-24)42-37(51)52-38(2,3)4/h8,10-11,15-16,24-27,29-31H,7,9,12-14,17-22H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25?,26?,27?,29-,30+,31+/m1/s1
InChIKey
SANAKVHOEONSCW-IKQAISRNSA-N
Compound name
tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.41595 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.42323 259.3
[M+Na]+ 747.40517 260.1
[M-H]- 723.40867 262.6
[M+NH4]+ 742.44977 262.1
[M+K]+ 763.37911 259.6
[M+H-H2O]+ 707.41321 237.4
[M+HCOO]- 769.41415 263.0
[M+CH3COO]- 783.42980 297.4
[M+Na-2H]- 745.39062 283.9
[M]+ 724.41540 292.5
[M]- 724.41650 292.5
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

No patent data available for this compound.