PubChemLite - Yunaconitineguayewuanine b (C35H49NO11)

Structural Information

Molecular Formula

SMILES

CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC

InChI

InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3

InChIKey

LLEMSCWAKNQHHA-UHFFFAOYSA-N

Compound name

[8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

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]+	660.33785	243.2
[M+Na]+	682.31979	244.0
[M-H]-	658.32329	243.4
[M+NH4]+	677.36439	256.2
[M+K]+	698.29373	243.6
[M+H-H2O]+	642.32783	235.7
[M+HCOO]-	704.32877	238.8
[M+CH3COO]-	718.34442	272.7
[M+Na-2H]-	680.30524	241.0
[M]+	659.33002	251.8
[M]-	659.33112	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.33785

243.2

[M+Na]+

682.31979

244.0

[M-H]-

658.32329

243.4

[M+NH4]+

677.36439

256.2

[M+K]+

698.29373

243.6

[M+H-H2O]+

642.32783

235.7

[M+HCOO]-

704.32877

238.8

[M+CH3COO]-

718.34442

272.7

[M+Na-2H]-

680.30524

241.0

[M]+

659.33002

251.8

[M]-

659.33112

251.8

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

Yunaconitineguayewuanine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe