PubChemLite - Cyanocycline a (C22H26N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)C3C4C5C(CC(N5C)C(N4C2CO)C#N)C6N3CCO6)OC

InChI

InChI=1S/C22H26N4O5/c1-9-19(28)15-14(20(29)21(9)30-3)13(8-27)26-12(7-23)11-6-10-16(24(11)2)18(26)17(15)25-4-5-31-22(10)25/h10-13,16-18,22,27H,4-6,8H2,1-3H3

InChIKey

KDWXMIJUXUSUMZ-UHFFFAOYSA-N

Compound name

16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-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]+	427.19758	193.3
[M+Na]+	449.17952	203.2
[M-H]-	425.18302	192.1
[M+NH4]+	444.22412	205.4
[M+K]+	465.15346	193.0
[M+H-H2O]+	409.18756	180.8
[M+HCOO]-	471.18850	192.9
[M+CH3COO]-	485.20415	198.8
[M+Na-2H]-	447.16497	189.5
[M]+	426.18975	190.3
[M]-	426.19085	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19758

193.3

[M+Na]+

449.17952

203.2

[M-H]-

425.18302

192.1

[M+NH4]+

444.22412

205.4

[M+K]+

465.15346

193.0

[M+H-H2O]+

409.18756

180.8

[M+HCOO]-

471.18850

192.9

[M+CH3COO]-

485.20415

198.8

[M+Na-2H]-

447.16497

189.5

[M]+

426.18975

190.3

[M]-

426.19085

190.3

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

Cyanocycline a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe