PubChemLite - Gardneramine (C23H28N2O5)

Structural Information

Molecular Formula

SMILES

COC/C=C/1\CN2[C@H]3CC45C2C[C@H]1[C@@H]3COC4=NC6=C5C(=C(C=C6OC)OC)OC

InChI

InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14+,15+,18?,23?/m1/s1

InChIKey

RIMDDIPKIZTBHU-KPDHXFAYSA-N

Compound name

(12S,13S,16Z,17S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.01,9.02,7.012,17.014,19]icosa-2(7),3,5,8-tetraene

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]+	413.20711	193.8
[M+Na]+	435.18905	199.9
[M-H]-	411.19255	195.6
[M+NH4]+	430.23365	212.4
[M+K]+	451.16299	196.1
[M+H-H2O]+	395.19709	186.9
[M+HCOO]-	457.19803	198.2
[M+CH3COO]-	471.21368	201.1
[M+Na-2H]-	433.17450	196.4
[M]+	412.19928	200.7
[M]-	412.20038	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.20711

193.8

[M+Na]+

435.18905

199.9

[M-H]-

411.19255

195.6

[M+NH4]+

430.23365

212.4

[M+K]+

451.16299

196.1

[M+H-H2O]+

395.19709

186.9

[M+HCOO]-

457.19803

198.2

[M+CH3COO]-

471.21368

201.1

[M+Na-2H]-

433.17450

196.4

[M]+

412.19928

200.7

[M]-

412.20038

200.7

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

Gardneramine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe