PubChemLite - Ym-543 free acid (C23H24O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=C2C=C1)CC3=CC(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C23H24O6/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14/h1-7,9-11,19-28H,8,12H2/t19-,20-,21+,22-,23+/m1/s1

InChIKey

AGJJCLBOHJQGFA-ZQGJOIPISA-N

Compound name

(2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)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]+	397.16458	194.6
[M+Na]+	419.14652	199.5
[M-H]-	395.15002	201.5
[M+NH4]+	414.19112	203.6
[M+K]+	435.12046	200.1
[M+H-H2O]+	379.15456	189.1
[M+HCOO]-	441.15550	207.1
[M+CH3COO]-	455.17115	202.5
[M+Na-2H]-	417.13197	192.5
[M]+	396.15675	191.1
[M]-	396.15785	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16458

194.6

[M+Na]+

419.14652

199.5

[M-H]-

395.15002

201.5

[M+NH4]+

414.19112

203.6

[M+K]+

435.12046

200.1

[M+H-H2O]+

379.15456

189.1

[M+HCOO]-

441.15550

207.1

[M+CH3COO]-

455.17115

202.5

[M+Na-2H]-

417.13197

192.5

[M]+

396.15675

191.1

[M]-

396.15785

191.1

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

Ym-543 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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