1-benzoylnapelline (C29H37NO4)

Structural Information

Molecular Formula

SMILES

CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)C56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)OC(=O)C7=CC=CC=C7)C

InChI

InChI=1S/C29H37NO4/c1-4-30-15-27(3)11-10-23(34-26(33)17-8-6-5-7-9-17)29-21(27)12-19(24(29)30)28-14-18(16(2)25(28)32)20(31)13-22(28)29/h5-9,18-25,31-32H,2,4,10-15H2,1,3H3/t18-,19?,20+,21-,22-,23+,24?,25-,27+,28?,29?/m1/s1

InChIKey

CHQAPVIVKFPRBM-HTQXLVHVSA-N

Compound name

[(2R,4S,5R,7R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-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]+	464.279526	211.6
[M+Na]+	486.261468	215.7
[M-H]-	462.264974	215.4
[M+NH4]+	481.306073	232.7
[M+K]+	502.235408	207.4
[M+H-H2O]+	446.269510	204.0
[M+HCOO]-	508.270451	213.4
[M+CH3COO]-	522.286101	217.1
[M+Na-2H]-	484.246916	204.8
[M]+	463.27170142	207.8
[M]-	463.27279858	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.279526

211.6

[M+Na]+

486.261468

215.7

[M-H]-

462.264974

215.4

[M+NH4]+

481.306073

232.7

[M+K]+

502.235408

207.4

[M+H-H2O]+

446.269510

204.0

[M+HCOO]-

508.270451

213.4

[M+CH3COO]-

522.286101

217.1

[M+Na-2H]-

484.246916

204.8

[M]+

463.27170142

207.8

[M]-

463.27279858

207.8

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

1-benzoylnapelline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe