PubChemLite - Delavaconitine (C29H39NO6)

Structural Information

Molecular Formula

SMILES

CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC

InChI

InChI=1S/C29H39NO6/c1-4-30-15-17-10-11-21(34-2)29-18(17)12-19(24(29)30)27(32)14-22(35-3)28(33)13-20(29)23(27)25(28)36-26(31)16-8-6-5-7-9-16/h5-9,17-25,32-33H,4,10-15H2,1-3H3

InChIKey

HPXCSFGRIIAHER-UHFFFAOYSA-N

Compound name

(11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate

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]+	498.28502	215.9
[M+Na]+	520.26696	218.2
[M-H]-	496.27046	217.1
[M+NH4]+	515.31156	234.0
[M+K]+	536.24090	212.6
[M+H-H2O]+	480.27500	206.4
[M+HCOO]-	542.27594	214.7
[M+CH3COO]-	556.29159	220.0
[M+Na-2H]-	518.25241	212.9
[M]+	497.27719	215.0
[M]-	497.27829	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.28502

215.9

[M+Na]+

520.26696

218.2

[M-H]-

496.27046

217.1

[M+NH4]+

515.31156

234.0

[M+K]+

536.24090

212.6

[M+H-H2O]+

480.27500

206.4

[M+HCOO]-

542.27594

214.7

[M+CH3COO]-

556.29159

220.0

[M+Na-2H]-

518.25241

212.9

[M]+

497.27719

215.0

[M]-

497.27829

215.0

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

Delavaconitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe