PubChemLite - O-acetyl-15alpha-stemmadenine (C23H28N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC

InChI

InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1

InChIKey

ZNCUMLJVNWXVLT-ISNKGDJGSA-N

Compound name

methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-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]+	397.21218	172.7
[M+Na]+	419.19412	172.7
[M+NH4]+	414.23872	172.6
[M+K]+	435.16806	172.5
[M-H]-	395.19762	172.6
[M+Na-2H]-	417.17957	172.5
[M]+	396.20435	172.7
[M]-	396.20545	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21218

172.7

[M+Na]+

419.19412

172.7

[M+NH4]+

414.23872

172.6

[M+K]+

435.16806

172.5

[M-H]-

395.19762

172.6

[M+Na-2H]-

417.17957

172.5

[M]+

396.20435

172.7

[M]-

396.20545

172.7

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

O-acetyl-15alpha-stemmadenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe