PubChemLite - Hapalindolinone b (C21H22N2O)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@@]([C@@]2([C@H]1[C@@]23C4=CC=CC=C4NC3=O)C#N)(C)C=C

InChI

InChI=1S/C21H22N2O/c1-5-19(4)11-10-14(13(2)3)17-20(19,12-22)21(17)15-8-6-7-9-16(15)23-18(21)24/h5-9,14,17H,1-2,10-11H2,3-4H3,(H,23,24)/t14-,17-,19+,20-,21+/m0/s1

InChIKey

OIBWFYOBXWQXKY-UBFQGWSASA-N

Compound name

(1'R,2'S,3R,5'R,6'S)-2'-ethenyl-2'-methyl-2-oxo-5'-prop-1-en-2-ylspiro[1H-indole-3,7'-bicyclo[4.1.0]heptane]-1'-carbonitrile

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]+	319.18050	181.3
[M+Na]+	341.16244	199.5
[M-H]-	317.16594	187.6
[M+NH4]+	336.20704	199.1
[M+K]+	357.13638	185.0
[M+H-H2O]+	301.17048	173.0
[M+HCOO]-	363.17142	193.0
[M+CH3COO]-	377.18707	191.7
[M+Na-2H]-	339.14789	184.3
[M]+	318.17267	178.6
[M]-	318.17377	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.18050

181.3

[M+Na]+

341.16244

199.5

[M-H]-

317.16594

187.6

[M+NH4]+

336.20704

199.1

[M+K]+

357.13638

185.0

[M+H-H2O]+

301.17048

173.0

[M+HCOO]-

363.17142

193.0

[M+CH3COO]-

377.18707

191.7

[M+Na-2H]-

339.14789

184.3

[M]+

318.17267

178.6

[M]-

318.17377

178.6

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

Hapalindolinone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe