17-dehydropreakuammicine (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@](C3=NC5=CC=CC=C45)(C=O)C(=O)OC

InChI

InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,12,15,17H,8-11H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1

InChIKey

OBUYIUIFFBCOOV-OQTQPSEISA-N

Compound name

methyl (1R,10S,11S,12E,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-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]+	351.170336	184.2
[M+Na]+	373.152278	192.1
[M-H]-	349.155784	186.6
[M+NH4]+	368.196883	206.2
[M+K]+	389.126218	185.9
[M+H-H2O]+	333.160320	175.8
[M+HCOO]-	395.161261	195.2
[M+CH3COO]-	409.176911	193.5
[M+Na-2H]-	371.137726	185.6
[M]+	350.16251142	185.6
[M]-	350.16360858	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.170336

184.2

[M+Na]+

373.152278

192.1

[M-H]-

349.155784

186.6

[M+NH4]+

368.196883

206.2

[M+K]+

389.126218

185.9

[M+H-H2O]+

333.160320

175.8

[M+HCOO]-

395.161261

195.2

[M+CH3COO]-

409.176911

193.5

[M+Na-2H]-

371.137726

185.6

[M]+

350.16251142

185.6

[M]-

350.16360858

185.6

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

17-dehydropreakuammicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe