Akuammine (C22H26N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@@H]1[C@@]4(CO6)C(=O)OC)C

InChI

InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1

InChIKey

YILKZADAWNUTTB-QLWRWLBVSA-N

Compound name

methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-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]+	383.196546	187.6
[M+Na]+	405.178488	194.7
[M-H]-	381.181994	189.6
[M+NH4]+	400.223093	208.8
[M+K]+	421.152428	189.6
[M+H-H2O]+	365.186530	178.6
[M+HCOO]-	427.187471	192.0
[M+CH3COO]-	441.203121	195.6
[M+Na-2H]-	403.163936	188.7
[M]+	382.18872142	188.0
[M]-	382.18981858	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.196546

187.6

[M+Na]+

405.178488

194.7

[M-H]-

381.181994

189.6

[M+NH4]+

400.223093

208.8

[M+K]+

421.152428

189.6

[M+H-H2O]+

365.186530

178.6

[M+HCOO]-

427.187471

192.0

[M+CH3COO]-

441.203121

195.6

[M+Na-2H]-

403.163936

188.7

[M]+

382.18872142

188.0

[M]-

382.18981858

188.0

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

Akuammine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe