PubChemLite - 3-hydroxy-n-methylwelwitindolinone c isothiocyanate (C22H21ClN2O3S)

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=S)Cl)C=C

InChI

InChI=1S/C22H21ClN2O3S/c1-6-20(4)15(23)10-13-17(26)21(20,24-11-29)12-8-7-9-14-16(12)22(28,19(13,2)3)18(27)25(14)5/h6-10,13,28H,1H2,2-5H3/t13-,20+,21+,22-/m0/s1

InChIKey

VDNAFECSPBXWIH-WOHBTAIZSA-N

Compound name

(2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-2-isothiocyanato-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]+	429.10341	192.0
[M+Na]+	451.08535	204.7
[M-H]-	427.08885	196.1
[M+NH4]+	446.12995	214.6
[M+K]+	467.05929	198.7
[M+H-H2O]+	411.09339	187.5
[M+HCOO]-	473.09433	197.6
[M+CH3COO]-	487.10998	201.9
[M+Na-2H]-	449.07080	196.6
[M]+	428.09558	197.8
[M]-	428.09668	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.10341

192.0

[M+Na]+

451.08535

204.7

[M-H]-

427.08885

196.1

[M+NH4]+

446.12995

214.6

[M+K]+

467.05929

198.7

[M+H-H2O]+

411.09339

187.5

[M+HCOO]-

473.09433

197.6

[M+CH3COO]-

487.10998

201.9

[M+Na-2H]-

449.07080

196.6

[M]+

428.09558

197.8

[M]-

428.09668

197.8

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 isothiocyanate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe