Mls003106725 (C28H38N2O6)

Structural Information

Molecular Formula

SMILES

COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC6CCCCO6

InChI

InChI=1S/C28H38N2O6/c1-32-17-7-8-18-19-9-10-30-15-16-12-23(36-24-6-4-5-11-35-24)27(33-2)25(28(31)34-3)20(16)14-22(30)26(19)29-21(18)13-17/h7-8,13,16,20,22-25,27,29H,4-6,9-12,14-15H2,1-3H3

InChIKey

VTHDACIJKLUNPX-UHFFFAOYSA-N

Compound name

methyl 6,18-dimethoxy-17-(oxan-2-yloxy)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-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]+	499.280256	218.0
[M+Na]+	521.262198	219.3
[M-H]-	497.265704	221.8
[M+NH4]+	516.306803	224.6
[M+K]+	537.236138	215.8
[M+H-H2O]+	481.270240	206.8
[M+HCOO]-	543.271181	219.5
[M+CH3COO]-	557.286831	221.9
[M+Na-2H]-	519.247646	213.7
[M]+	498.27243142	215.0
[M]-	498.27352858	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.280256

218.0

[M+Na]+

521.262198

219.3

[M-H]-

497.265704

221.8

[M+NH4]+

516.306803

224.6

[M+K]+

537.236138

215.8

[M+H-H2O]+

481.270240

206.8

[M+HCOO]-

543.271181

219.5

[M+CH3COO]-

557.286831

221.9

[M+Na-2H]-

519.247646

213.7

[M]+

498.27243142

215.0

[M]-

498.27352858

215.0

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

Mls003106725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe