CID 15956020

Tert-butyl n-[(1s)-1-cyclohexyl-2-[(2s)-2-[[1-(cyclopropylmethyl)-3-[[2-[[(1r)-2-(dimethylamino)-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2,3-dioxo-propyl]carbamoyl]-3-azabicyclo[2.2.1]heptan-3-yl]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C39H56N6O8
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2[C@@H](C3CCC2C3)C(=O)NC(CC4CC4)C(=O)C(=O)NCC(=O)N[C@H](C5=CC=CC=C5)C(=O)N(C)C
InChI
InChI=1S/C39H56N6O8/c1-39(2,3)53-38(52)43-31(25-14-10-7-11-15-25)37(51)45-27-19-18-26(21-27)32(45)34(48)41-28(20-23-16-17-23)33(47)35(49)40-22-29(46)42-30(36(50)44(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26?,27?,28?,30-,31+,32+/m1/s1
InChIKey
JQBKYSQXCVMPJQ-LQYUBRPGSA-N
Compound name
tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-cyclopropyl-4-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-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

736.41595 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.42323 247.4
[M+Na]+ 759.40517 251.0
[M-H]- 735.40867 251.3
[M+NH4]+ 754.44977 251.0
[M+K]+ 775.37911 249.4
[M+H-H2O]+ 719.41321 223.9
[M+HCOO]- 781.41415 252.1
[M+CH3COO]- 795.42980 296.6
[M+Na-2H]- 757.39062 273.1
[M]+ 736.41540 279.6
[M]- 736.41650 279.6
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.