CID 515900

Chembl75904

Structural Information

Molecular Formula
C37H54ClN7O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@H]4CCOC4)NC(=O)C5=CN=C(C(=N5)Cl)N(C)C)O
InChI
InChI=1S/C37H54ClN7O5/c1-37(2,3)43-35(48)29-18-24-13-9-10-14-25(24)20-45(29)21-30(46)27(17-23-11-7-6-8-12-23)41-36(49)31(26-15-16-50-22-26)42-34(47)28-19-39-33(44(4)5)32(38)40-28/h6-8,11-12,19,24-27,29-31,46H,9-10,13-18,20-22H2,1-5H3,(H,41,49)(H,42,47)(H,43,48)/t24-,25+,26-,27-,29-,30+,31-/m0/s1
InChIKey
BIHYGUVPMSZAHD-ULAXQUARSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-[[6-chloro-5-(dimethylamino)pyrazine-2-carbonyl]amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.3875 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39478 258.8
[M+Na]+ 734.37672 250.6
[M-H]- 710.38022 265.4
[M+NH4]+ 729.42132 252.0
[M+K]+ 750.35066 250.6
[M+H-H2O]+ 694.38476 247.8
[M+HCOO]- 756.38570 256.7
[M+CH3COO]- 770.40135 290.5
[M+Na-2H]- 732.36217 251.6
[M]+ 711.38695 254.8
[M]- 711.38805 254.8
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.