Veramine (C27H41NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H]([C@@]3([C@H](O2)C[C@@H]4C3=CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1

InChI

InChI=1S/C27H41NO2/c1-16-9-12-27(28-15-16)17(2)26(4)23-8-7-22-20(21(23)14-24(26)30-27)6-5-18-13-19(29)10-11-25(18,22)3/h5,8,16-17,19-22,24,28-29H,6-7,9-15H2,1-4H3/t16-,17-,19-,20-,21-,22-,24+,25-,26-,27-/m0/s1

InChIKey

XLQGICHHYYWYIU-WHNQNWTDSA-N

Compound name

(1R,2S,4R,5'S,6S,7S,8S,12S,13R,16S)-5',7,8,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-9,18-diene-6,2'-piperidine]-16-ol

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	206.4
[M+Na]+	434.302938	211.1
[M-H]-	410.306444	209.7
[M+NH4]+	429.347543	226.4
[M+K]+	450.276878	203.1
[M+H-H2O]+	394.310980	197.6
[M+HCOO]-	456.311921	206.5
[M+CH3COO]-	470.327571	211.9
[M+Na-2H]-	432.288386	201.1
[M]+	411.31317142	196.2
[M]-	411.31426858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.320996

206.4

[M+Na]+

434.302938

211.1

[M-H]-

410.306444

209.7

[M+NH4]+

429.347543

226.4

[M+K]+

450.276878

203.1

[M+H-H2O]+

394.310980

197.6

[M+HCOO]-

456.311921

206.5

[M+CH3COO]-

470.327571

211.9

[M+Na-2H]-

432.288386

201.1

[M]+

411.31317142

196.2

[M]-

411.31426858

196.2

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

Veramine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe