PubChemLite - 63867-89-0 (C27H32N2O2)

Structural Information

Molecular Formula

SMILES

CC(=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)OC(=O)C5=CC=CC=N5)C

InChI

InChI=1S/C27H32N2O2/c1-19(2)11-15-29-16-13-27-12-5-3-7-22(27)25(29)17-20-9-10-21(18-23(20)27)31-26(30)24-8-4-6-14-28-24/h4,6,8-11,14,18,22,25H,3,5,7,12-13,15-17H2,1-2H3/t22-,25+,27+/m0/s1

InChIKey

JFCVGZTZMBGDAR-GEWUYGHSSA-N

Compound name

[(1R,9R,10R)-17-(3-methylbut-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-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]+	417.25365	205.9
[M+Na]+	439.23559	207.6
[M-H]-	415.23909	209.4
[M+NH4]+	434.28019	216.5
[M+K]+	455.20953	200.9
[M+H-H2O]+	399.24363	192.5
[M+HCOO]-	461.24457	212.4
[M+CH3COO]-	475.26022	210.9
[M+Na-2H]-	437.22104	205.6
[M]+	416.24582	199.6
[M]-	416.24692	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.25365

205.9

[M+Na]+

439.23559

207.6

[M-H]-

415.23909

209.4

[M+NH4]+

434.28019

216.5

[M+K]+

455.20953

200.9

[M+H-H2O]+

399.24363

192.5

[M+HCOO]-

461.24457

212.4

[M+CH3COO]-

475.26022

210.9

[M+Na-2H]-

437.22104

205.6

[M]+

416.24582

199.6

[M]-

416.24692

199.6

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

63867-89-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe