CID 461219

173918-20-2

Structural Information

Molecular Formula
C36H52N4O4S
SMILES
CC(=O)N[C@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H52N4O4S/c1-25(41)37-31(24-45-23-27-15-9-6-10-16-27)34(43)38-30(19-26-13-7-5-8-14-26)33(42)22-40-21-29-18-12-11-17-28(29)20-32(40)35(44)39-36(2,3)4/h5-10,13-16,28-33,42H,11-12,17-24H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t28-,29+,30-,31+,32-,33+/m0/s1
InChIKey
FSZBMUOHARLJDN-AEAWEUCCSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-benzylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-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

636.3709 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.37818 245.9
[M+Na]+ 659.36012 237.3
[M-H]- 635.36362 247.9
[M+NH4]+ 654.40472 243.4
[M+K]+ 675.33406 234.0
[M+H-H2O]+ 619.36816 235.6
[M+HCOO]- 681.36910 245.8
[M+CH3COO]- 695.38475 272.6
[M+Na-2H]- 657.34557 240.7
[M]+ 636.37035 240.8
[M]- 636.37145 240.8
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.