CID 506895

Schembl6989911

Structural Information

Molecular Formula
C32H52N4O6S
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)C(C)(C)S(=O)(=O)C
InChI
InChI=1S/C32H52N4O6S/c1-21(37)33-28(32(5,6)43(7,41)42)30(40)34-25(17-22-13-9-8-10-14-22)27(38)20-36-19-24-16-12-11-15-23(24)18-26(36)29(39)35-31(2,3)4/h8-10,13-14,23-28,38H,11-12,15-20H2,1-7H3,(H,33,37)(H,34,40)(H,35,39)/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKey
JFESLZKLWSHCAH-MUJQFDPKSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2R)-2-acetamido-3-methyl-3-methylsulfonylbutanoyl]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

3
Patents

620.3608 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.36808 236.7
[M+Na]+ 643.35002 229.2
[M-H]- 619.35352 236.3
[M+NH4]+ 638.39462 235.4
[M+K]+ 659.32396 229.0
[M+H-H2O]+ 603.35806 229.4
[M+HCOO]- 665.35900 234.4
[M+CH3COO]- 679.37465 269.2
[M+Na-2H]- 641.33547 235.2
[M]+ 620.36025 233.5
[M]- 620.36135 233.5
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

patents stripe