CID 16078259

Nelf(1)-c(o)c4man

Structural Information

Molecular Formula
C43H63N3O11S
SMILES
CC1=C(C=CC=C1OC(=O)CCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)N[C@@H](CSC3=CC=CC=C3)[C@@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C43H63N3O11S/c1-26-30(17-12-18-34(26)56-36(49)19-10-11-20-55-42-39(52)38(51)37(50)35(24-47)57-42)40(53)44-31(25-58-29-15-6-5-7-16-29)33(48)23-46-22-28-14-9-8-13-27(28)21-32(46)41(54)45-43(2,3)4/h5-7,12,15-18,27-28,31-33,35,37-39,42,47-48,50-52H,8-11,13-14,19-25H2,1-4H3,(H,44,53)(H,45,54)/t27-,28+,31-,32-,33+,35+,37+,38-,39-,42-/m0/s1
InChIKey
STDHWWIOLRMIKV-YPHJOUCPSA-N
Compound name
[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

829.41833 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.42561 280.0
[M+Na]+ 852.40755 284.3
[M-H]- 828.41105 278.2
[M+NH4]+ 847.45215 282.0
[M+K]+ 868.38149 275.0
[M+H-H2O]+ 812.41559 262.2
[M+HCOO]- 874.41653 282.8
[M+CH3COO]- 888.43218 301.8
[M+Na-2H]- 850.39300 305.5
[M]+ 829.41778 304.6
[M]- 829.41888 304.6
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.