CID 461217

159878-24-7

Structural Information

Molecular Formula
C39H52N4O6S
SMILES
CC(=O)N[C@H](CS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C39H52N4O6S/c1-26(44)40-34(25-50(48,49)32-19-18-28-14-8-9-15-29(28)21-32)37(46)41-33(20-27-12-6-5-7-13-27)36(45)24-43-23-31-17-11-10-16-30(31)22-35(43)38(47)42-39(2,3)4/h5-9,12-15,18-19,21,30-31,33-36,45H,10-11,16-17,20,22-25H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t30-,31+,33-,34+,35-,36+/m0/s1
InChIKey
JCNVJZXOHPISSM-XGRSQTKDSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-acetamido-3-naphthalen-2-ylsulfonylpropanoyl]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

704.3608 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.36808 251.1
[M+Na]+ 727.35002 242.6
[M-H]- 703.35352 253.5
[M+NH4]+ 722.39462 246.2
[M+K]+ 743.32396 241.2
[M+H-H2O]+ 687.35806 241.3
[M+HCOO]- 749.35900 248.5
[M+CH3COO]- 763.37465 283.9
[M+Na-2H]- 725.33547 250.9
[M]+ 704.36025 247.0
[M]- 704.36135 247.0
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.