CID 154700083

Ns00117793

Structural Information

Molecular Formula
C25H24NO10
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C25H23NO10/c1-32-16-3-2-11-6-15-13-8-18-17(33-10-34-18)7-12(13)4-5-26(15)9-14(11)22(16)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
XGXIXPBJUUVSMI-VAZBFKODSA-O
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(17-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-16-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 211.6
[M+Na]+ 521.12922 216.0
[M-H]- 497.13272 217.4
[M+NH4]+ 516.17382 215.0
[M+K]+ 537.10316 211.4
[M+H-H2O]+ 481.13726 205.4
[M+HCOO]- 543.13820 213.5
[M+CH3COO]- 557.15385 231.6
[M+Na-2H]- 519.11467 214.7
[M]+ 498.13945 213.7
[M]- 498.14055 213.7
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.