CID 15956014

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]-3-methyl-butyl]carbamoyl]-3-azabicyclo[2.2.1]heptane-3-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C37H56N6O8
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](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H56N6O8/c1-21(2)18-25(29(45)32(47)38-20-26(44)40-27(33(48)42(9)10)22-14-12-11-13-15-22)39-31(46)28-23-16-17-24(19-23)43(28)34(49)30(36(3,4)5)41-35(50)51-37(6,7)8/h11-15,21,23-25,27-28,30H,16-20H2,1-10H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28+,30-/m1/s1
InChIKey
QKXAPDZEXRNRNW-APQHQIHCSA-N
Compound name
tert-butyl N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.41595 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.42323 250.4
[M+Na]+ 735.40517 252.5
[M-H]- 711.40867 255.5
[M+NH4]+ 730.44977 254.2
[M+K]+ 751.37911 249.5
[M+H-H2O]+ 695.41321 229.8
[M+HCOO]- 757.41415 255.2
[M+CH3COO]- 771.42980 296.6
[M+Na-2H]- 733.39062 276.4
[M]+ 712.41540 286.8
[M]- 712.41650 286.8
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.