PubChemLite - Emindole sb (C28H39NO)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1O)C)C)NC5=CC=CC=C45)C)C

InChI

InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1

InChIKey

XOLHQUYGSUGTQA-DFGZTGKASA-N

Compound name

(1S,12S,15R,16S,17S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-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]+	406.31044	207.2
[M+Na]+	428.29238	214.4
[M-H]-	404.29588	209.4
[M+NH4]+	423.33698	229.1
[M+K]+	444.26632	204.6
[M+H-H2O]+	388.30042	199.5
[M+HCOO]-	450.30136	214.6
[M+CH3COO]-	464.31701	214.3
[M+Na-2H]-	426.27783	204.2
[M]+	405.30261	204.0
[M]-	405.30371	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.31044

207.2

[M+Na]+

428.29238

214.4

[M-H]-

404.29588

209.4

[M+NH4]+

423.33698

229.1

[M+K]+

444.26632

204.6

[M+H-H2O]+

388.30042

199.5

[M+HCOO]-

450.30136

214.6

[M+CH3COO]-

464.31701

214.3

[M+Na-2H]-

426.27783

204.2

[M]+

405.30261

204.0

[M]-

405.30371

204.0

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

Emindole sb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe