PubChemLite - 6-benzoylheteratisine (C29H37NO6)

Structural Information

Molecular Formula

SMILES

CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C

InChI

InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1

InChIKey

XVVZJDDPRFFKTQ-UPWHZOCASA-N

Compound name

[(6S,9S,14R,17S,18R,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-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]+	496.26938	211.9
[M+Na]+	518.25132	219.0
[M-H]-	494.25482	215.8
[M+NH4]+	513.29592	227.8
[M+K]+	534.22526	209.8
[M+H-H2O]+	478.25936	205.7
[M+HCOO]-	540.26030	209.5
[M+CH3COO]-	554.27595	216.0
[M+Na-2H]-	516.23677	213.6
[M]+	495.26155	211.0
[M]-	495.26265	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.26938

211.9

[M+Na]+

518.25132

219.0

[M-H]-

494.25482

215.8

[M+NH4]+

513.29592

227.8

[M+K]+

534.22526

209.8

[M+H-H2O]+

478.25936

205.7

[M+HCOO]-

540.26030

209.5

[M+CH3COO]-

554.27595

216.0

[M+Na-2H]-

516.23677

213.6

[M]+

495.26155

211.0

[M]-

495.26265

211.0

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

6-benzoylheteratisine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe