PubChemLite - Corycavidine (C22H25NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C(=C(C=C2)OC)OC

InChI

InChI=1S/C22H25NO5/c1-13-15-5-6-18(25-3)22(26-4)17(15)11-23(2)8-7-14-9-19-20(28-12-27-19)10-16(14)21(13)24/h5-6,9-10,13H,7-8,11-12H2,1-4H3/t13-/m0/s1

InChIKey

YRAXYDGEEARNTF-ZDUSSCGKSA-N

Compound name

(3S)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one

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]+	384.18056	188.6
[M+Na]+	406.16250	197.6
[M-H]-	382.16600	192.7
[M+NH4]+	401.20710	199.2
[M+K]+	422.13644	196.8
[M+H-H2O]+	366.17054	184.6
[M+HCOO]-	428.17148	201.7
[M+CH3COO]-	442.18713	198.2
[M+Na-2H]-	404.14795	189.2
[M]+	383.17273	191.8
[M]-	383.17383	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.18056

188.6

[M+Na]+

406.16250

197.6

[M-H]-

382.16600

192.7

[M+NH4]+

401.20710

199.2

[M+K]+

422.13644

196.8

[M+H-H2O]+

366.17054

184.6

[M+HCOO]-

428.17148

201.7

[M+CH3COO]-

442.18713

198.2

[M+Na-2H]-

404.14795

189.2

[M]+

383.17273

191.8

[M]-

383.17383

191.8

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

Corycavidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe