CID 15956015

Tert-butyl n-[(1s)-1-[(2s)-2-[[1-(cyclopropylmethyl)-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
C37H54N6O8
SMILES
CC(C)(C)[C@@H](C(=O)N1[C@@H](C2CCC1C2)C(=O)NC(CC3CC3)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/C37H54N6O8/c1-36(2,3)30(41-35(50)51-37(4,5)6)34(49)43-24-17-16-23(19-24)28(43)31(46)39-25(18-21-14-15-21)29(45)32(47)38-20-26(44)40-27(33(48)42(7)8)22-12-10-9-11-13-22/h9-13,21,23-25,27-28,30H,14-20H2,1-8H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28+,30-/m1/s1
InChIKey
QHFTWQLONUZXEB-APQHQIHCSA-N
Compound name
tert-butyl N-[(2S)-1-[(3S)-3-[[1-cyclopropyl-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

710.4003 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.40758 237.3
[M+Na]+ 733.38952 242.1
[M-H]- 709.39302 242.1
[M+NH4]+ 728.43412 241.5
[M+K]+ 749.36346 238.5
[M+H-H2O]+ 693.39756 215.0
[M+HCOO]- 755.39850 242.8
[M+CH3COO]- 769.41415 292.9
[M+Na-2H]- 731.37497 263.3
[M]+ 710.39975 270.4
[M]- 710.40085 270.4
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.