PubChemLite - 14,15-epoxyemindole-sb (C28H39NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)(C)CC[C@@H]6C(O6)(C)C)O

InChI

InChI=1S/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1

InChIKey

MGMVWCQTEHKAMT-LGMOUBFGSA-N

Compound name

(1S,12S,15R,16S,17S,20S)-16-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-1,16,20-trimethyl-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]+	422.30535	202.3
[M+Na]+	444.28729	212.8
[M-H]-	420.29079	208.9
[M+NH4]+	439.33189	219.2
[M+K]+	460.26123	206.8
[M+H-H2O]+	404.29533	196.3
[M+HCOO]-	466.29627	208.1
[M+CH3COO]-	480.31192	210.4
[M+Na-2H]-	442.27274	201.9
[M]+	421.29752	205.2
[M]-	421.29862	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.30535

202.3

[M+Na]+

444.28729

212.8

[M-H]-

420.29079

208.9

[M+NH4]+

439.33189

219.2

[M+K]+

460.26123

206.8

[M+H-H2O]+

404.29533

196.3

[M+HCOO]-

466.29627

208.1

[M+CH3COO]-

480.31192

210.4

[M+Na-2H]-

442.27274

201.9

[M]+

421.29752

205.2

[M]-

421.29862

205.2

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

14,15-epoxyemindole-sb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe