CID 118753158

6uu4h3pmf8

Structural Information

Molecular Formula
C35H36N2O13
SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)[C@H](C)N(CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C(=O)OC5=CC=C(C=C5)O
InChI
InChI=1S/C35H36N2O13/c1-19(21-8-12-24(13-9-21)46-17-16-26-20(2)47-32(36-26)22-6-4-3-5-7-22)37(35(45)48-25-14-10-23(38)11-15-25)18-27(39)49-34-30(42)28(40)29(41)31(50-34)33(43)44/h3-15,19,28-31,34,38,40-42H,16-18H2,1-2H3,(H,43,44)/t19-,28-,29-,30+,31-,34+/m0/s1
InChIKey
HXRMDUSWAOXYFQ-CRGLGLDNSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-hydroxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.22174 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.229016 257.0
[M+Na]+ 715.210958 261.7
[M-H]- 691.214464 258.2
[M+NH4]+ 710.255563 260.0
[M+K]+ 731.184898 255.5
[M+H-H2O]+ 675.219000 240.7
[M+HCOO]- 737.219941 261.2
[M+CH3COO]- 751.235591 274.5
[M+Na-2H]- 713.196406 276.5
[M]+ 692.22119142 281.2
[M]- 692.22228858 281.2
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.