PubChemLite - Hapalindole a-formamide (C21H25ClN2O)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@@H]([C@H]1NC=O)C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C

InChI

InChI=1S/C21H25ClN2O/c1-5-21(4)16(22)9-14-18(19(21)24-11-25)12-10-23-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10-11,14,16,18-19,23H,1,9H2,2-4H3,(H,24,25)/t14-,16+,18-,19+,21-/m0/s1

InChIKey

PEOBSZPEDXDLLB-DJNKVENRSA-N

Compound name

N-[(2R,3R,4R,5R,7S)-5-chloro-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]formamide

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]+	357.17281	185.2
[M+Na]+	379.15475	195.9
[M-H]-	355.15825	188.0
[M+NH4]+	374.19935	206.5
[M+K]+	395.12869	186.6
[M+H-H2O]+	339.16279	178.7
[M+HCOO]-	401.16373	195.4
[M+CH3COO]-	415.17938	195.2
[M+Na-2H]-	377.14020	188.1
[M]+	356.16498	186.9
[M]-	356.16608	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.17281

185.2

[M+Na]+

379.15475

195.9

[M-H]-

355.15825

188.0

[M+NH4]+

374.19935

206.5

[M+K]+

395.12869

186.6

[M+H-H2O]+

339.16279

178.7

[M+HCOO]-

401.16373

195.4

[M+CH3COO]-

415.17938

195.2

[M+Na-2H]-

377.14020

188.1

[M]+

356.16498

186.9

[M]-

356.16608

186.9

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

Hapalindole a-formamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe