CID 154699755

Ns00117491

Structural Information

Molecular Formula
C30H27N5O8
SMILES
C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)OCC4=CC=CC=C4C5=NN(N=N5)C6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C30H27N5O8/c36-24-25(37)27(30(39)40)43-29(26(24)38)35-33-28(32-34-35)22-7-3-1-6-18(22)15-41-20-11-13-21(14-12-20)42-16-19-10-9-17-5-2-4-8-23(17)31-19/h1-14,24-27,29,36-38H,15-16H2,(H,39,40)/t24-,25-,26+,27-,29?/m0/s1
InChIKey
KXRLQRIPSYPFMG-FENBJSOMSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]tetrazol-2-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.186 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.19328 232.3
[M+Na]+ 608.17522 236.6
[M-H]- 584.17872 239.1
[M+NH4]+ 603.21982 225.7
[M+K]+ 624.14916 232.0
[M+H-H2O]+ 568.18326 217.9
[M+HCOO]- 630.18420 238.2
[M+CH3COO]- 644.19985 235.4
[M+Na-2H]- 606.16067 230.2
[M]+ 585.18545 233.7
[M]- 585.18655 233.7
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.