CID 15956016

Tert-butyl n-[(1s)-1-[(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]heptane-3-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C38H56N6O8
SMILES
CC(C)(C)[C@@H](C(=O)N1[C@@H](C2CCC1C2)C(=O)NC(CC3CCC3)C(=O)C(=O)NCC(=O)N[C@H](C4=CC=CC=C4)C(=O)N(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H56N6O8/c1-37(2,3)31(42-36(51)52-38(4,5)6)35(50)44-25-18-17-24(20-25)29(44)32(47)40-26(19-22-13-12-14-22)30(46)33(48)39-21-27(45)41-28(34(49)43(7)8)23-15-10-9-11-16-23/h9-11,15-16,22,24-26,28-29,31H,12-14,17-21H2,1-8H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24?,25?,26?,28-,29+,31-/m1/s1
InChIKey
XIPVCPAVHZMILG-FIDLHVNUSA-N
Compound name
tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.41595 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.42323 260.8
[M+Na]+ 747.40517 262.6
[M-H]- 723.40867 264.6
[M+NH4]+ 742.44977 263.8
[M+K]+ 763.37911 260.1
[M+H-H2O]+ 707.41321 239.2
[M+HCOO]- 769.41415 264.6
[M+CH3COO]- 783.42980 297.0
[M+Na-2H]- 745.39062 284.0
[M]+ 724.41540 292.9
[M]- 724.41650 292.9
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.