PubChemLite - Chebi:141642 (C23H26NO8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H]2C3=C(C4=C(C=C3CC[N+]2(C(C5=C1C=CC(=C5OC)OC)O)C)OCO4)O

InChI

InChI=1S/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/p+1/t18-,20+,23?,24?/m1/s1

InChIKey

ZMVJJIWEZXWPAJ-DIOGXUQJSA-O

Compound name

[(1R,21S)-3,14-dihydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl] acetate

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]+	445.17311	201.9
[M+Na]+	467.15505	209.2
[M-H]-	443.15855	206.5
[M+NH4]+	462.19965	213.4
[M+K]+	483.12899	202.8
[M+H-H2O]+	427.16309	196.8
[M+HCOO]-	489.16403	208.3
[M+CH3COO]-	503.17968	223.6
[M+Na-2H]-	465.14050	206.4
[M]+	444.16528	206.3
[M]-	444.16638	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.17311

201.9

[M+Na]+

467.15505

209.2

[M-H]-

443.15855

206.5

[M+NH4]+

462.19965

213.4

[M+K]+

483.12899

202.8

[M+H-H2O]+

427.16309

196.8

[M+HCOO]-

489.16403

208.3

[M+CH3COO]-

503.17968

223.6

[M+Na-2H]-

465.14050

206.4

[M]+

444.16528

206.3

[M]-

444.16638

206.3

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

Chebi:141642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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