Veralobine (C27H41NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)CO)C

InChI

InChI=1S/C27H41NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h12,16-17,20-25,29H,4-11,13-15H2,1-3H3/t16-,17+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChIKey

XHILMTNXYVVWBM-VFJBVUPWSA-N

Compound name

(1S,2R,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-5-en-7-one

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]+	412.320996	207.5
[M+Na]+	434.302938	211.1
[M-H]-	410.306444	209.5
[M+NH4]+	429.347543	227.9
[M+K]+	450.276878	202.2
[M+H-H2O]+	394.310980	198.8
[M+HCOO]-	456.311921	208.2
[M+CH3COO]-	470.327571	212.6
[M+Na-2H]-	432.288386	200.3
[M]+	411.31317142	197.7
[M]-	411.31426858	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.320996

207.5

[M+Na]+

434.302938

211.1

[M-H]-

410.306444

209.5

[M+NH4]+

429.347543

227.9

[M+K]+

450.276878

202.2

[M+H-H2O]+

394.310980

198.8

[M+HCOO]-

456.311921

208.2

[M+CH3COO]-

470.327571

212.6

[M+Na-2H]-

432.288386

200.3

[M]+

411.31317142

197.7

[M]-

411.31426858

197.7

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

Veralobine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe