PubChemLite - N-methylwelwitinsolinone c isonitrile (C22H21ClN2O2)

Structural Information

Molecular Formula

SMILES

C[C@]1(C(=C[C@H]2C(=O)[C@@]1(C3=C4[C@@H](C2(C)C)C(=O)N(C4=CC=C3)C)[N+]#[C-])Cl)C=C

InChI

InChI=1S/C22H21ClN2O2/c1-7-21(4)15(23)11-13-18(26)22(21,24-5)12-9-8-10-14-16(12)17(20(13,2)3)19(27)25(14)6/h7-11,13,17H,1H2,2-4,6H3/t13-,17+,21+,22+/m0/s1

InChIKey

XIXVXXYJRITWPP-YLBNWIERSA-N

Compound name

(2S,3S,6R,8R)-4-chloro-3-ethenyl-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione

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]+	381.13643	197.8
[M+Na]+	403.11837	213.0
[M-H]-	379.12187	200.9
[M+NH4]+	398.16297	217.5
[M+K]+	419.09231	196.3
[M+H-H2O]+	363.12641	190.7
[M+HCOO]-	425.12735	204.1
[M+CH3COO]-	439.14300	222.3
[M+Na-2H]-	401.10382	200.6
[M]+	380.12860	192.7
[M]-	380.12970	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.13643

197.8

[M+Na]+

403.11837

213.0

[M-H]-

379.12187

200.9

[M+NH4]+

398.16297

217.5

[M+K]+

419.09231

196.3

[M+H-H2O]+

363.12641

190.7

[M+HCOO]-

425.12735

204.1

[M+CH3COO]-

439.14300

222.3

[M+Na-2H]-

401.10382

200.6

[M]+

380.12860

192.7

[M]-

380.12970

192.7

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

N-methylwelwitinsolinone c isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe