PubChemLite - Ussuriedinone (C27H35NO3)

Structural Information

Molecular Formula

SMILES

CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(=O)C7C6(CCC(C7)O)C)O

InChI

InChI=1S/C27H35NO3/c1-14-17-4-5-18-19-11-24(30)22-9-16(29)7-8-26(22,2)21(19)10-20(18)25(17)27(31)12-15-3-6-23(14)28(27)13-15/h4-5,14-16,19,21-23,29,31H,3,6-13H2,1-2H3

InChIKey

AZUWRZSYFHYMNP-UHFFFAOYSA-N

Compound name

1,9-dihydroxy-6,19-dimethyl-25-azaheptacyclo[21.2.1.02,18.03,15.05,14.06,11.020,25]hexacosa-2(18),3(15),16-trien-12-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]+	422.26898	202.0
[M+Na]+	444.25092	206.7
[M-H]-	420.25442	202.4
[M+NH4]+	439.29552	222.7
[M+K]+	460.22486	197.4
[M+H-H2O]+	404.25896	192.9
[M+HCOO]-	466.25990	200.6
[M+CH3COO]-	480.27555	207.1
[M+Na-2H]-	442.23637	198.0
[M]+	421.26115	194.8
[M]-	421.26225	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.26898

202.0

[M+Na]+

444.25092

206.7

[M-H]-

420.25442

202.4

[M+NH4]+

439.29552

222.7

[M+K]+

460.22486

197.4

[M+H-H2O]+

404.25896

192.9

[M+HCOO]-

466.25990

200.6

[M+CH3COO]-

480.27555

207.1

[M+Na-2H]-

442.23637

198.0

[M]+

421.26115

194.8

[M]-

421.26225

194.8

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

Ussuriedinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe