PubChemLite - 94731-13-2 (C22H29NO9)

Structural Information

Molecular Formula

SMILES

CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C22H29NO9/c1-11(2)23-9-12(24)10-30-15-7-8-16(14-6-4-3-5-13(14)15)31-22-19(27)17(25)18(26)20(32-22)21(28)29/h3-8,11-12,17-20,22-27H,9-10H2,1-2H3,(H,28,29)/t12?,17-,18-,19+,20-,22+/m0/s1

InChIKey

GCESUDQAKCEBSY-MBOKBCRSSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-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]+	452.19151	202.8
[M+Na]+	474.17345	204.0
[M-H]-	450.17695	203.5
[M+NH4]+	469.21805	207.0
[M+K]+	490.14739	204.1
[M+H-H2O]+	434.18149	194.5
[M+HCOO]-	496.18243	210.8
[M+CH3COO]-	510.19808	229.6
[M+Na-2H]-	472.15890	199.7
[M]+	451.18368	203.0
[M]-	451.18478	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.19151

202.8

[M+Na]+

474.17345

204.0

[M-H]-

450.17695

203.5

[M+NH4]+

469.21805

207.0

[M+K]+

490.14739

204.1

[M+H-H2O]+

434.18149

194.5

[M+HCOO]-

496.18243

210.8

[M+CH3COO]-

510.19808

229.6

[M+Na-2H]-

472.15890

199.7

[M]+

451.18368

203.0

[M]-

451.18478

203.0

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

94731-13-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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