PubChemLite - Wvagmxrcpqdbks-uhfffaoysa-n (C28H32O12)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C2=CC(C(C4=CC=C3)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C28H32O12/c29-9-17-20(31)22(33)24(35)27(38-17)37-16-8-15-12-5-2-1-4-11(12)13-6-3-7-14(19(13)15)26(16)40-28-25(36)23(34)21(32)18(10-30)39-28/h1-8,16-18,20-36H,9-10H2

InChIKey

WVAGMXRCPQDBKS-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofluoranthen-2-yl]oxy]oxane-3,4,5-triol

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]+	561.19668	231.3
[M+Na]+	583.17862	235.4
[M-H]-	559.18212	226.3
[M+NH4]+	578.22322	232.7
[M+K]+	599.15256	236.5
[M+H-H2O]+	543.18666	221.9
[M+HCOO]-	605.18760	234.7
[M+CH3COO]-	619.20325	238.8
[M+Na-2H]-	581.16407	248.3
[M]+	560.18885	239.3
[M]-	560.18995	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.19668

231.3

[M+Na]+

583.17862

235.4

[M-H]-

559.18212

226.3

[M+NH4]+

578.22322

232.7

[M+K]+

599.15256

236.5

[M+H-H2O]+

543.18666

221.9

[M+HCOO]-

605.18760

234.7

[M+CH3COO]-

619.20325

238.8

[M+Na-2H]-

581.16407

248.3

[M]+

560.18885

239.3

[M]-

560.18995

239.3

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

Wvagmxrcpqdbks-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe