PubChemLite - Veratramine (C27H39NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O

InChI

InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

InChIKey

MALFODICFSIXPO-KFKQDBFTSA-N

Compound name

(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-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]+	410.30535	206.4
[M+Na]+	432.28729	209.5
[M-H]-	408.29079	208.3
[M+NH4]+	427.33189	220.4
[M+K]+	448.26123	201.5
[M+H-H2O]+	392.29533	198.2
[M+HCOO]-	454.29627	208.9
[M+CH3COO]-	468.31192	211.5
[M+Na-2H]-	430.27274	200.1
[M]+	409.29752	197.0
[M]-	409.29862	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.30535

206.4

[M+Na]+

432.28729

209.5

[M-H]-

408.29079

208.3

[M+NH4]+

427.33189

220.4

[M+K]+

448.26123

201.5

[M+H-H2O]+

392.29533

198.2

[M+HCOO]-

454.29627

208.9

[M+CH3COO]-

468.31192

211.5

[M+Na-2H]-

430.27274

200.1

[M]+

409.29752

197.0

[M]-

409.29862

197.0

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

Veratramine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe