CID 118752974

Chembl3507695

Structural Information

Molecular Formula
C32H55N3O10
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N
InChI
InChI=1S/C32H55N3O10/c1-16(2)19(12-21(33)22(37)13-20(17(3)4)29(41)35-15-32(5,6)31(34)42)10-18-8-9-23(43-7)24(11-18)44-30-28(40)27(39)26(38)25(14-36)45-30/h8-9,11,16-17,19-22,25-28,30,36-40H,10,12-15,33H2,1-7H3,(H2,34,42)(H,35,41)/t19-,20-,21-,22-,25+,26+,27-,28+,30+/m0/s1
InChIKey
GFUHHAMXSRNVEH-OROYPVQVSA-N
Compound name
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-[(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

641.38873 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.39601 248.0
[M+Na]+ 664.37795 250.0
[M-H]- 640.38145 248.9
[M+NH4]+ 659.42255 250.4
[M+K]+ 680.35189 244.0
[M+H-H2O]+ 624.38599 231.5
[M+HCOO]- 686.38693 251.8
[M+CH3COO]- 700.40258 277.6
[M+Na-2H]- 662.36340 280.3
[M]+ 641.38818 273.3
[M]- 641.38928 273.3
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.