CID 515894

Bdbm9300

Structural Information

Molecular Formula
C40H59ClN8O5
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)N6CCN(CC6)C)O
InChI
InChI=1S/C40H59ClN8O5/c1-40(2,3)46-38(52)32-21-27-12-8-9-13-28(27)23-49(32)24-33(50)30(20-26-10-6-5-7-11-26)44-39(53)34(29-14-19-54-25-29)45-37(51)31-22-42-36(35(41)43-31)48-17-15-47(4)16-18-48/h5-7,10-11,22,27-30,32-34,50H,8-9,12-21,23-25H2,1-4H3,(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,32-,33+,34-/m0/s1
InChIKey
OEBPYTHAFYTQCV-ONKMLZBSSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-[[6-chloro-5-(4-methylpiperazin-1-yl)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

766.4297 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.43698 262.9
[M+Na]+ 789.41892 253.0
[M-H]- 765.42242 267.7
[M+NH4]+ 784.46352 250.3
[M+K]+ 805.39286 251.1
[M+H-H2O]+ 749.42696 249.8
[M+HCOO]- 811.42790 252.6
[M+CH3COO]- 825.44355 294.1
[M+Na-2H]- 787.40437 263.5
[M]+ 766.42915 254.0
[M]- 766.43025 254.0
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.