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]+ 642.396006 248.0
[M+Na]+ 664.377948 250.0
[M-H]- 640.381454 248.9
[M+NH4]+ 659.422553 250.4
[M+K]+ 680.351888 244.0
[M+H-H2O]+ 624.385990 231.5
[M+HCOO]- 686.386931 251.8
[M+CH3COO]- 700.402581 277.6
[M+Na-2H]- 662.363396 280.3
[M]+ 641.38818142 273.3
[M]- 641.38927858 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.