Hapalindolinone a (C21H21ClN2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21ClN2O/c1-5-19(4)16(22)10-13(12(2)3)17-20(19,11-23)21(17)14-8-6-7-9-15(14)24-18(21)25/h5-9,13,16-17H,1-2,10H2,3-4H3,(H,24,25)/t13-,16-,17-,19+,20-,21+/m0/s1

InChIKey

CLXKBATYSCEAQF-ZEHUYGQASA-N

Compound name

(1'S,2'S,3R,3'S,5'R,6'S)-3'-chloro-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]+	353.141526	184.2
[M+Na]+	375.123468	203.7
[M-H]-	351.126974	190.6
[M+NH4]+	370.168073	201.8
[M+K]+	391.097408	187.9
[M+H-H2O]+	335.131510	177.0
[M+HCOO]-	397.132451	192.1
[M+CH3COO]-	411.148101	194.7
[M+Na-2H]-	373.108916	186.5
[M]+	352.13370142	183.6
[M]-	352.13479858	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.141526

184.2

[M+Na]+

375.123468

203.7

[M-H]-

351.126974

190.6

[M+NH4]+

370.168073

201.8

[M+K]+

391.097408

187.9

[M+H-H2O]+

335.131510

177.0

[M+HCOO]-

397.132451

192.1

[M+CH3COO]-

411.148101

194.7

[M+Na-2H]-

373.108916

186.5

[M]+

352.13370142

183.6

[M]-

352.13479858

183.6

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

Hapalindolinone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe