PubChemLite - Methyl (3,4-diacetoxy-5-methoxy-phenyl)[?]carboxylate (C25H23NO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)[C@H]2[C@H]([C@H]3CON=C3C4=CC5=C(C=C24)OCO5)C(=O)OC

InChI

InChI=1S/C25H23NO10/c1-11(27)35-20-6-13(5-19(30-3)24(20)36-12(2)28)21-14-7-17-18(33-10-32-17)8-15(14)23-16(9-34-26-23)22(21)25(29)31-4/h5-8,16,21-22H,9-10H2,1-4H3/t16-,21-,22+/m1/s1

InChIKey

SZSBZHDKQXLCNB-HVETUWLQSA-N

Compound name

methyl (3aR,4R,5R)-5-(3,4-diacetyloxy-5-methoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate

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]+	498.13948	211.2
[M+Na]+	520.12142	217.6
[M-H]-	496.12492	221.7
[M+NH4]+	515.16602	218.8
[M+K]+	536.09536	220.7
[M+H-H2O]+	480.12946	205.4
[M+HCOO]-	542.13040	222.7
[M+CH3COO]-	556.14605	242.2
[M+Na-2H]-	518.10687	208.8
[M]+	497.13165	222.6
[M]-	497.13275	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.13948

211.2

[M+Na]+

520.12142

217.6

[M-H]-

496.12492

221.7

[M+NH4]+

515.16602

218.8

[M+K]+

536.09536

220.7

[M+H-H2O]+

480.12946

205.4

[M+HCOO]-

542.13040

222.7

[M+CH3COO]-

556.14605

242.2

[M+Na-2H]-

518.10687

208.8

[M]+

497.13165

222.6

[M]-

497.13275

222.6

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

Methyl (3,4-diacetoxy-5-methoxy-phenyl)[?]carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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