CID 118752975

Chembl3507696

Structural Information

Molecular Formula
C35H61N3O11
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N
InChI
InChI=1S/C35H61N3O11/c1-19(2)22(15-24(36)25(40)16-23(20(3)4)32(44)38-18-35(5,6)34(37)45)13-21-9-10-26(27(14-21)47-12-8-11-46-7)48-33-31(43)30(42)29(41)28(17-39)49-33/h9-10,14,19-20,22-25,28-31,33,39-43H,8,11-13,15-18,36H2,1-7H3,(H2,37,45)(H,38,44)/t22-,23-,24-,25-,28+,29+,30-,31+,33+/m0/s1
InChIKey
UXQBXBKZZSXTDC-ABCLQQFUSA-N
Compound name
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.4306 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.437876 258.2
[M+Na]+ 722.419818 259.8
[M-H]- 698.423324 259.1
[M+NH4]+ 717.464423 260.3
[M+K]+ 738.393758 253.4
[M+H-H2O]+ 682.427860 241.5
[M+HCOO]- 744.428801 261.5
[M+CH3COO]- 758.444451 287.8
[M+Na-2H]- 720.405266 290.5
[M]+ 699.43005142 282.3
[M]- 699.43114858 282.3
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.