CID 16078260

Nelf-[c(o)c4man]2

Structural Information

Molecular Formula
C54H81N3O18S
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)OC(=O)CCCCO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C54H81N3O18S/c1-31-35(19-14-20-38(31)72-42(60)21-10-12-23-70-52-48(66)46(64)44(62)40(28-58)74-52)50(68)55-36(30-76-34-17-6-5-7-18-34)39(27-57-26-33-16-9-8-15-32(33)25-37(57)51(69)56-54(2,3)4)73-43(61)22-11-13-24-71-53-49(67)47(65)45(63)41(29-59)75-53/h5-7,14,17-20,32-33,36-37,39-41,44-49,52-53,58-59,62-67H,8-13,15-16,21-30H2,1-4H3,(H,55,68)(H,56,69)/t32-,33+,36-,37-,39+,40+,41+,44+,45+,46-,47-,48-,49-,52-,53-/m0/s1
InChIKey
PGDZYVWRIRQOBQ-NKJIJUQYSA-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]-1-phenylsulfanyl-3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]butan-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

1091.5236 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1092.5309 322.9
[M+Na]+ 1114.5128 324.5
[M-H]- 1090.5163 322.6
[M+NH4]+ 1109.5574 324.2
[M+K]+ 1130.4868 316.5
[M+H-H2O]+ 1074.5209 307.4
[M+HCOO]- 1136.5218 324.0
[M+CH3COO]- 1150.5375 325.9
[M+Na-2H]- 1112.4983 351.6
[M]+ 1091.5231 343.1
[M]- 1091.5241 343.1
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.