CID 15956021

Tert-butyl n-[(1s)-2-[(2s)-2-[[1-(cyclobutylmethyl)-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]-1-cyclohexyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C40H58N6O8
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2[C@@H](C3CCC2C3)C(=O)NC(CC4CCC4)C(=O)C(=O)NCC(=O)N[C@H](C5=CC=CC=C5)C(=O)N(C)C
InChI
InChI=1S/C40H58N6O8/c1-40(2,3)54-39(53)44-32(26-17-10-7-11-18-26)38(52)46-28-20-19-27(22-28)33(46)35(49)42-29(21-24-13-12-14-24)34(48)36(50)41-23-30(47)43-31(37(51)45(4)5)25-15-8-6-9-16-25/h6,8-9,15-16,24,26-29,31-33H,7,10-14,17-23H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t27?,28?,29?,31-,32+,33+/m1/s1
InChIKey
VAQVHYUGAUVNMW-UBQBEAMWSA-N
Compound name
tert-butyl N-[(1S)-2-[(3S)-3-[[1-cyclobutyl-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]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.43164 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.43892 271.4
[M+Na]+ 773.42086 271.9
[M-H]- 749.42436 274.2
[M+NH4]+ 768.46546 273.8
[M+K]+ 789.39480 271.5
[M+H-H2O]+ 733.42890 248.5
[M+HCOO]- 795.42984 274.4
[M+CH3COO]- 809.44549 300.8
[M+Na-2H]- 771.40631 294.3
[M]+ 750.43109 302.5
[M]- 750.43219 302.5
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.