PubChemLite - 3-hydroxy-n-methylwelwitindolinone c isonitrile (C22H21ClN2O3)

Structural Information

Molecular Formula

SMILES

C[C@]1(C(=C[C@H]2C(=O)[C@@]1(C3=C4C(=CC=C3)N(C(=O)[C@@]4(C2(C)C)O)C)[N+]#[C-])Cl)C=C

InChI

InChI=1S/C22H21ClN2O3/c1-7-20(4)15(23)11-13-17(26)21(20,24-5)12-9-8-10-14-16(12)22(28,19(13,2)3)18(27)25(14)6/h7-11,13,28H,1H2,2-4,6H3/t13-,20+,21+,22-/m0/s1

InChIKey

GFNPBZSGZFQTJA-WOHBTAIZSA-N

Compound name

(2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-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]+	397.13136	199.1
[M+Na]+	419.11330	215.0
[M-H]-	395.11680	201.6
[M+NH4]+	414.15790	219.3
[M+K]+	435.08724	197.7
[M+H-H2O]+	379.12134	192.5
[M+HCOO]-	441.12228	204.4
[M+CH3COO]-	455.13793	221.8
[M+Na-2H]-	417.09875	203.2
[M]+	396.12353	194.4
[M]-	396.12463	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.13136

199.1

[M+Na]+

419.11330

215.0

[M-H]-

395.11680

201.6

[M+NH4]+

414.15790

219.3

[M+K]+

435.08724

197.7

[M+H-H2O]+

379.12134

192.5

[M+HCOO]-

441.12228

204.4

[M+CH3COO]-

455.13793

221.8

[M+Na-2H]-

417.09875

203.2

[M]+

396.12353

194.4

[M]-

396.12463

194.4

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

3-hydroxy-n-methylwelwitindolinone c isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe