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]+ 693.22902 257.0
[M+Na]+ 715.21096 261.7
[M-H]- 691.21446 258.2
[M+NH4]+ 710.25556 260.0
[M+K]+ 731.18490 255.5
[M+H-H2O]+ 675.21900 240.7
[M+HCOO]- 737.21994 261.2
[M+CH3COO]- 751.23559 274.5
[M+Na-2H]- 713.19641 276.5
[M]+ 692.22119 281.2
[M]- 692.22229 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.