PubChemLite - Naphthocyanidine (C21H24N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C(N3C(C4CC5C(C3C2N6C5OCC6)N4C)C#N)CO)C(=O)C1=O)O

InChI

InChI=1S/C21H24N4O5/c1-8-18(27)14-13(20(29)19(8)28)12(7-26)25-11(6-22)10-5-9-15(23(10)2)17(25)16(14)24-3-4-30-21(9)24/h9-12,15-17,21,26-27H,3-5,7H2,1-2H3

InChIKey

PZYXVNVEFYXAKL-UHFFFAOYSA-N

Compound name

11-hydroxy-16-(hydroxymethyl)-12,20-dimethyl-13,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),11-diene-21-carbonitrile

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]+	413.18196	190.9
[M+Na]+	435.16390	201.0
[M-H]-	411.16740	188.8
[M+NH4]+	430.20850	203.0
[M+K]+	451.13784	190.5
[M+H-H2O]+	395.17194	178.9
[M+HCOO]-	457.17288	189.6
[M+CH3COO]-	471.18853	196.2
[M+Na-2H]-	433.14935	187.3
[M]+	412.17413	186.3
[M]-	412.17523	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18196

190.9

[M+Na]+

435.16390

201.0

[M-H]-

411.16740

188.8

[M+NH4]+

430.20850

203.0

[M+K]+

451.13784

190.5

[M+H-H2O]+

395.17194

178.9

[M+HCOO]-

457.17288

189.6

[M+CH3COO]-

471.18853

196.2

[M+Na-2H]-

433.14935

187.3

[M]+

412.17413

186.3

[M]-

412.17523

186.3

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

Naphthocyanidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe