PubChemLite - 741693-83-4 (C24H27NO8S)

Structural Information

Molecular Formula

SMILES

CNCC[C@@H](C1=CC=CS1)OC2=CC=C(C3=CC=CC=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1

InChIKey

OBIZFSZXDHWUJZ-ANUWOGMRSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]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]+	490.15303	208.9
[M+Na]+	512.13497	211.7
[M-H]-	488.13847	214.6
[M+NH4]+	507.17957	214.5
[M+K]+	528.10891	209.5
[M+H-H2O]+	472.14301	201.5
[M+HCOO]-	534.14395	217.6
[M+CH3COO]-	548.15960	232.6
[M+Na-2H]-	510.12042	206.6
[M]+	489.14520	212.9
[M]-	489.14630	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.15303

208.9

[M+Na]+

512.13497

211.7

[M-H]-

488.13847

214.6

[M+NH4]+

507.17957

214.5

[M+K]+

528.10891

209.5

[M+H-H2O]+

472.14301

201.5

[M+HCOO]-

534.14395

217.6

[M+CH3COO]-

548.15960

232.6

[M+Na-2H]-

510.12042

206.6

[M]+

489.14520

212.9

[M]-

489.14630

212.9

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

741693-83-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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