PubChemLite - 1,2-dihydrovomilenine (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C/1\[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4

InChI

InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1

InChIKey

DRMGJVPVCAJMDJ-OEJJZAABSA-N

Compound name

[(1R,9R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate

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]+	353.18596	176.8
[M+Na]+	375.16790	180.2
[M-H]-	351.17140	172.5
[M+NH4]+	370.21250	197.7
[M+K]+	391.14184	173.4
[M+H-H2O]+	335.17594	168.8
[M+HCOO]-	397.17688	176.5
[M+CH3COO]-	411.19253	182.7
[M+Na-2H]-	373.15335	178.0
[M]+	352.17813	176.6
[M]-	352.17923	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

176.8

[M+Na]+

375.16790

180.2

[M-H]-

351.17140

172.5

[M+NH4]+

370.21250

197.7

[M+K]+

391.14184

173.4

[M+H-H2O]+

335.17594

168.8

[M+HCOO]-

397.17688

176.5

[M+CH3COO]-

411.19253

182.7

[M+Na-2H]-

373.15335

178.0

[M]+

352.17813

176.6

[M]-

352.17923

176.6

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

1,2-dihydrovomilenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe