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]+ 499.147276 211.6
[M+Na]+ 521.129218 216.0
[M-H]- 497.132724 217.4
[M+NH4]+ 516.173823 215.0
[M+K]+ 537.103158 211.4
[M+H-H2O]+ 481.137260 205.4
[M+HCOO]- 543.138201 213.5
[M+CH3COO]- 557.153851 231.6
[M+Na-2H]- 519.114666 214.7
[M]+ 498.13945142 213.7
[M]- 498.14054858 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.