CID 15956019

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]-3-methyl-butyl]carbamoyl]-3-azabicyclo[2.2.1]heptan-3-yl]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C39H58N6O8
SMILES
CC(C)CC(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/C39H58N6O8/c1-23(2)20-28(33(47)35(49)40-22-29(46)42-30(36(50)44(6)7)24-14-10-8-11-15-24)41-34(48)32-26-18-19-27(21-26)45(32)37(51)31(25-16-12-9-13-17-25)43-38(52)53-39(3,4)5/h8,10-11,14-15,23,25-28,30-32H,9,12-13,16-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26?,27?,28?,30-,31+,32+/m1/s1
InChIKey
ROOGAFNCGGSPCK-LQYUBRPGSA-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]-5-methyl-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

738.43164 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.43892 262.0
[M+Na]+ 761.42086 262.7
[M-H]- 737.42436 266.1
[M+NH4]+ 756.46546 265.1
[M+K]+ 777.39480 261.8
[M+H-H2O]+ 721.42890 239.9
[M+HCOO]- 783.42984 265.8
[M+CH3COO]- 797.44549 300.6
[M+Na-2H]- 759.40631 287.6
[M]+ 738.43109 297.4
[M]- 738.43219 297.4
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.