PubChemLite - 6-acetonyldihydrosanguinarine (C23H19NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6

InChI

InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3

InChIKey

ONEHMWWDDDSJBB-UHFFFAOYSA-N

Compound name

1-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-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]+	390.13358	190.4
[M+Na]+	412.11552	205.2
[M+NH4]+	407.16012	199.3
[M+K]+	428.08946	202.6
[M-H]-	388.11902	198.8
[M+Na-2H]-	410.10097	189.0
[M]+	389.12575	195.2
[M]-	389.12685	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.13358

190.4

[M+Na]+

412.11552

205.2

[M+NH4]+

407.16012

199.3

[M+K]+

428.08946

202.6

[M-H]-

388.11902

198.8

[M+Na-2H]-

410.10097

189.0

[M]+

389.12575

195.2

[M]-

389.12685

195.2

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

6-acetonyldihydrosanguinarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe