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]+ 700.43788 258.2
[M+Na]+ 722.41982 259.8
[M-H]- 698.42332 259.1
[M+NH4]+ 717.46442 260.3
[M+K]+ 738.39376 253.4
[M+H-H2O]+ 682.42786 241.5
[M+HCOO]- 744.42880 261.5
[M+CH3COO]- 758.44445 287.8
[M+Na-2H]- 720.40527 290.5
[M]+ 699.43005 282.3
[M]- 699.43115 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.