CID 154699720

Ns00117460

Structural Information

Molecular Formula
C25H24NO10
SMILES
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C25H23NO10/c1-32-22-14-9-26-5-4-12-7-17-18(34-10-33-17)8-13(12)15(26)6-11(14)2-3-16(22)35-25-21(29)19(27)20(28)23(36-25)24(30)31/h2-3,6-9,19-21,23,25,27-29H,4-5,10H2,1H3/p+1/t19-,20-,21+,23-,25?/m0/s1
InChIKey
JTACAMOIQSBONP-VAZBFKODSA-O
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.14 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.14728 212.7
[M+Na]+ 521.12922 225.8
[M+NH4]+ 516.17382 218.2
[M+K]+ 537.10316 225.7
[M-H]- 497.13272 219.6
[M+Na-2H]- 519.11467 210.3
[M]+ 498.13945 216.6
[M]- 498.14055 216.6
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.