Ns00117126 (C21H24O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=C(C[C@@H](CC3)O)C(=C2C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C21H24O9/c1-8-4-10-6-9-2-3-11(22)7-12(9)15(23)14(10)13(5-8)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-6,11,16-19,21-26H,2-3,7H2,1H3,(H,27,28)/t11-,16+,17+,18-,19+,21-/m1/s1

InChIKey

ZRZIXMBLBGOIRG-OMJXQOQOSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[(7R)-7,9-dihydroxy-3-methyl-5,6,7,8-tetrahydroanthracen-1-yl]oxy]-3,4,5-trihydroxyoxane-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]+	421.149306	194.2
[M+Na]+	443.131248	198.8
[M-H]-	419.134754	195.3
[M+NH4]+	438.175853	201.0
[M+K]+	459.105188	197.3
[M+H-H2O]+	403.139290	186.9
[M+HCOO]-	465.140231	198.4
[M+CH3COO]-	479.155881	221.2
[M+Na-2H]-	441.116696	192.2
[M]+	420.14148142	191.8
[M]-	420.14257858	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.149306

194.2

[M+Na]+

443.131248

198.8

[M-H]-

419.134754

195.3

[M+NH4]+

438.175853

201.0

[M+K]+

459.105188

197.3

[M+H-H2O]+

403.139290

186.9

[M+HCOO]-

465.140231

198.4

[M+CH3COO]-

479.155881

221.2

[M+Na-2H]-

441.116696

192.2

[M]+

420.14148142

191.8

[M]-

420.14257858

191.8

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

Ns00117126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe