CID 154699904

Ns00117628

Structural Information

Molecular Formula
C26H20O8
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O)C=C2
InChI
InChI=1S/C26H20O8/c27-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)23(17)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h1-10,20-22,24,26-30H,(H,31,32)/t20-,21-,22+,24-,26?/m0/s1
InChIKey
QOTFDLQHFBVWMK-QKBZUBFZSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxybenzo[a]pyren-7-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1158 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.12308 204.3
[M+Na]+ 483.10502 211.3
[M-H]- 459.10852 208.0
[M+NH4]+ 478.14962 211.9
[M+K]+ 499.07896 208.9
[M+H-H2O]+ 443.11306 194.0
[M+HCOO]- 505.11400 211.0
[M+CH3COO]- 519.12965 211.0
[M+Na-2H]- 481.09047 208.6
[M]+ 460.11525 208.3
[M]- 460.11635 208.3
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.