CID 464724

Lb-71208

Structural Information

Molecular Formula
C41H57N5O7S
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(C)(C)S(=O)(=O)C)NC(=O)CC4=CC5=C(C=CC=C5O)C=N4)O
InChI
InChI=1S/C41H57N5O7S/c1-40(2,3)45-38(50)33-20-27-15-10-11-16-29(27)24-46(33)25-35(48)32(19-26-13-8-7-9-14-26)43-39(51)37(41(4,5)54(6,52)53)44-36(49)22-30-21-31-28(23-42-30)17-12-18-34(31)47/h7-9,12-14,17-18,21,23,27,29,32-33,35,37,47-48H,10-11,15-16,19-20,22,24-25H2,1-6H3,(H,43,51)(H,44,49)(H,45,50)/t27-,29+,32-,33-,35+,37+/m0/s1
InChIKey
FCPLJRKJERXEEG-OFQFYWLHSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[[2-(5-hydroxyisoquinolin-3-yl)acetyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-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

0
References

0
Patents

763.3979 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.40518 258.7
[M+Na]+ 786.38712 249.3
[M-H]- 762.39062 258.9
[M+NH4]+ 781.43172 249.8
[M+K]+ 802.36106 249.5
[M+H-H2O]+ 746.39516 249.8
[M+HCOO]- 808.39610 251.7
[M+CH3COO]- 822.41175 293.9
[M+Na-2H]- 784.37257 281.5
[M]+ 763.39735 292.2
[M]- 763.39845 292.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.