PubChemLite - Chebi:141640 (C23H26NO7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H]2C3=C(C4=C(C=C3CC[N+]2(CC5=C1C=CC(=C5OC)OC)C)OCO4)O

InChI

InChI=1S/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/p+1/t19-,22+,24?/m1/s1

InChIKey

UNFCTLFLKCGAOK-LOMQJKJHSA-O

Compound name

[(1R,21S)-3-hydroxy-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]+	429.17821	199.2
[M+Na]+	451.16015	206.5
[M-H]-	427.16365	204.8
[M+NH4]+	446.20475	211.9
[M+K]+	467.13409	199.8
[M+H-H2O]+	411.16819	193.6
[M+HCOO]-	473.16913	207.2
[M+CH3COO]-	487.18478	222.0
[M+Na-2H]-	449.14560	204.1
[M]+	428.17038	203.4
[M]-	428.17148	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.17821

199.2

[M+Na]+

451.16015

206.5

[M-H]-

427.16365

204.8

[M+NH4]+

446.20475

211.9

[M+K]+

467.13409

199.8

[M+H-H2O]+

411.16819

193.6

[M+HCOO]-

473.16913

207.2

[M+CH3COO]-

487.18478

222.0

[M+Na-2H]-

449.14560

204.1

[M]+

428.17038

203.4

[M]-

428.17148

203.4

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

Chebi:141640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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