CID 15956018

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]pentylcarbamoyl]-3-azabicyclo[2.2.1]heptan-3-yl]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C39H58N6O8
SMILES
CCCCC(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/c1-7-8-19-28(33(47)35(49)40-23-29(46)42-30(36(50)44(5)6)24-15-11-9-12-16-24)41-34(48)32-26-20-21-27(22-26)45(32)37(51)31(25-17-13-10-14-18-25)43-38(52)53-39(2,3)4/h9,11-12,15-16,25-28,30-32H,7-8,10,13-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26?,27?,28?,30-,31+,32+/m1/s1
InChIKey
YGRWTFVDMXHDOB-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]-1,2-dioxoheptan-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.43892 262.1
[M+Na]+ 761.42086 262.9
[M-H]- 737.42436 265.4
[M+NH4]+ 756.46546 264.9
[M+K]+ 777.39480 262.2
[M+H-H2O]+ 721.42890 240.1
[M+HCOO]- 783.42984 265.7
[M+CH3COO]- 797.44549 299.9
[M+Na-2H]- 759.40631 286.8
[M]+ 738.43109 295.3
[M]- 738.43219 295.3
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.