PubChemLite - Ochrolifuanine b (C29H34N4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37

InChI

InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26-,27-/m0/s1

InChIKey

BYHWAEAVIGYEBJ-MOVYAIRMSA-N

Compound name

(2S,3R,12bS)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

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]+	439.28563	205.3
[M+Na]+	461.26757	210.9
[M-H]-	437.27107	206.6
[M+NH4]+	456.31217	215.2
[M+K]+	477.24151	198.8
[M+H-H2O]+	421.27561	193.6
[M+HCOO]-	483.27655	208.8
[M+CH3COO]-	497.29220	209.8
[M+Na-2H]-	459.25302	202.4
[M]+	438.27780	197.9
[M]-	438.27890	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.28563

205.3

[M+Na]+

461.26757

210.9

[M-H]-

437.27107

206.6

[M+NH4]+

456.31217

215.2

[M+K]+

477.24151

198.8

[M+H-H2O]+

421.27561

193.6

[M+HCOO]-

483.27655

208.8

[M+CH3COO]-

497.29220

209.8

[M+Na-2H]-

459.25302

202.4

[M]+

438.27780

197.9

[M]-

438.27890

197.9

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

Ochrolifuanine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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