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 257.4
[M+Na]+ 715.21096 261.1
[M+NH4]+ 710.25556 259.7
[M+K]+ 731.18490 261.7
[M-H]- 691.21446 253.9
[M+Na-2H]- 713.19641 274.8
[M]+ 692.22119 258.1
[M]- 692.22229 258.1
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.