CID 15956012

Tert-butyl n-[(1s)-1-[(2s)-2-[1-[2-[[2-[[(1r)-2-(dimethylamino)-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butylcarbamoyl]-3-azabicyclo[2.2.1]heptane-3-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C36H54N6O8
SMILES
CCCC(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](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H54N6O8/c1-10-14-24(28(44)31(46)37-20-25(43)39-26(32(47)41(8)9)21-15-12-11-13-16-21)38-30(45)27-22-17-18-23(19-22)42(27)33(48)29(35(2,3)4)40-34(49)50-36(5,6)7/h11-13,15-16,22-24,26-27,29H,10,14,17-20H2,1-9H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t22?,23?,24?,26-,27+,29-/m1/s1
InChIKey
PNZAEDWRBZDLCQ-NYZWSDCQSA-N
Compound name
tert-butyl N-[(2S)-1-[(3S)-3-[[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-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

698.4003 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.40758 248.1
[M+Na]+ 721.38952 250.3
[M-H]- 697.39302 252.4
[M+NH4]+ 716.43412 251.6
[M+K]+ 737.36346 247.6
[M+H-H2O]+ 681.39756 227.6
[M+HCOO]- 743.39850 252.7
[M+CH3COO]- 757.41415 293.3
[M+Na-2H]- 719.37497 273.1
[M]+ 698.39975 282.3
[M]- 698.40085 282.3
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.