Ns00117628 (C26H20O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	461.123076	204.3
[M+Na]+	483.105018	211.3
[M-H]-	459.108524	208.0
[M+NH4]+	478.149623	211.9
[M+K]+	499.078958	208.9
[M+H-H2O]+	443.113060	194.0
[M+HCOO]-	505.114001	211.0
[M+CH3COO]-	519.129651	211.0
[M+Na-2H]-	481.090466	208.6
[M]+	460.11525142	208.3
[M]-	460.11634858	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.123076

204.3

[M+Na]+

483.105018

211.3

[M-H]-

459.108524

208.0

[M+NH4]+

478.149623

211.9

[M+K]+

499.078958

208.9

[M+H-H2O]+

443.113060

194.0

[M+HCOO]-

505.114001

211.0

[M+CH3COO]-

519.129651

211.0

[M+Na-2H]-

481.090466

208.6

[M]+

460.11525142

208.3

[M]-

460.11634858

208.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe