PubChemLite - N-methylwelwitindolinone d isonitrile (C22H20N2O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(C(=O)[C@H]2[C@H]3C(=O)[C@@]1(C4=C5C(=CC=C4)N(C(=O)[C@@]5(C3(C)C)O2)C)[N+]#[C-])C=C

InChI

InChI=1S/C22H20N2O4/c1-7-20(4)17(26)15-14-16(25)21(20,23-5)11-9-8-10-12-13(11)22(28-15,19(14,2)3)18(27)24(12)6/h7-10,14-15H,1H2,2-4,6H3/t14-,15+,20+,21+,22-/m0/s1

InChIKey

UIYNCSYDIUPTBP-VQKSPFJLSA-N

Compound name

(1S,3S,4R,6S,7S)-6-ethenyl-7-isocyano-2,2,6,13-tetramethyl-17-oxa-13-azapentacyclo[6.6.1.11,4.13,7.012,15]heptadeca-8(15),9,11-triene-5,14,16-trione

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]+	377.14958	193.1
[M+Na]+	399.13152	207.9
[M-H]-	375.13502	196.8
[M+NH4]+	394.17612	214.6
[M+K]+	415.10546	189.8
[M+H-H2O]+	359.13956	185.9
[M+HCOO]-	421.14050	200.3
[M+CH3COO]-	435.15615	223.3
[M+Na-2H]-	397.11697	197.7
[M]+	376.14175	189.4
[M]-	376.14285	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.14958

193.1

[M+Na]+

399.13152

207.9

[M-H]-

375.13502

196.8

[M+NH4]+

394.17612

214.6

[M+K]+

415.10546

189.8

[M+H-H2O]+

359.13956

185.9

[M+HCOO]-

421.14050

200.3

[M+CH3COO]-

435.15615

223.3

[M+Na-2H]-

397.11697

197.7

[M]+

376.14175

189.4

[M]-

376.14285

189.4

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

N-methylwelwitindolinone d isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe