Hapalindole h (C21H24N2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C

InChI

InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21+/m1/s1

InChIKey

SLUFHMQYBPOTFZ-LKRGOLFISA-N

Compound name

(2R,3R,4R,7R)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

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]+	305.201216	183.2
[M+Na]+	327.183158	195.4
[M-H]-	303.186664	184.2
[M+NH4]+	322.227763	202.6
[M+K]+	343.157098	176.9
[M+H-H2O]+	287.191200	174.2
[M+HCOO]-	349.192141	193.2
[M+CH3COO]-	363.207791	208.3
[M+Na-2H]-	325.168606	186.7
[M]+	304.19339142	173.8
[M]-	304.19448858	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.201216

183.2

[M+Na]+

327.183158

195.4

[M-H]-

303.186664

184.2

[M+NH4]+

322.227763

202.6

[M+K]+

343.157098

176.9

[M+H-H2O]+

287.191200

174.2

[M+HCOO]-

349.192141

193.2

[M+CH3COO]-

363.207791

208.3

[M+Na-2H]-

325.168606

186.7

[M]+

304.19339142

173.8

[M]-

304.19448858

173.8

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

Hapalindole h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe