Veralkamine (C27H43NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H](NC1)[C@@H](C)[C@@]2([C@H](C[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C

InChI

InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)27(4)23-9-8-22-20(21(23)14-25(27)30)7-6-18-13-19(29)11-12-26(18,22)3/h6,9,16-17,19-22,24-25,28-30H,5,7-8,10-15H2,1-4H3/t16-,17+,19-,20-,21-,22-,24-,25-,26-,27-/m0/s1

InChIKey

DMLNDBOUFBIGIL-YEJULBKSSA-N

Compound name

(3S,8R,9S,10R,14S,16S,17S)-10,17-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

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]+	414.336656	208.9
[M+Na]+	436.318598	210.4
[M-H]-	412.322104	209.8
[M+NH4]+	431.363203	224.4
[M+K]+	452.292538	202.7
[M+H-H2O]+	396.326640	200.6
[M+HCOO]-	458.327581	208.5
[M+CH3COO]-	472.343231	212.9
[M+Na-2H]-	434.304046	202.3
[M]+	413.32883142	196.6
[M]-	413.32992858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.336656

208.9

[M+Na]+

436.318598

210.4

[M-H]-

412.322104

209.8

[M+NH4]+

431.363203

224.4

[M+K]+

452.292538

202.7

[M+H-H2O]+

396.326640

200.6

[M+HCOO]-

458.327581

208.5

[M+CH3COO]-

472.343231

212.9

[M+Na-2H]-

434.304046

202.3

[M]+

413.32883142

196.6

[M]-

413.32992858

196.6

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

Veralkamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe