PubChemLite - (20s)-19,20,21,22-tetrahydro-19-oxo-5h-18,20-ethano-12,14-etheno-6,10-metheno-18h-benz[d]imidazo[4,3-k][1,6,9,12]oxatriaza-cyclooctadecosine-9-carbonitrile (C26H21N5O2)

Structural Information

Molecular Formula

SMILES

C1CN2C3=CC=CC4=C3C=C(C=C4)OC5=C(C=CC(=C5)CN6C=NC=C6CN[C@H]1C2=O)C#N

InChI

InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1

InChIKey

USPFJPDEADLGIG-HSZRJFAPSA-N

Compound name

(5R)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-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]+	436.17681	193.3
[M+Na]+	458.15875	204.4
[M-H]-	434.16225	189.0
[M+NH4]+	453.20335	200.8
[M+K]+	474.13269	191.9
[M+H-H2O]+	418.16679	180.3
[M+HCOO]-	480.16773	196.9
[M+CH3COO]-	494.18338	197.7
[M+Na-2H]-	456.14420	194.6
[M]+	435.16898	187.5
[M]-	435.17008	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.17681

193.3

[M+Na]+

458.15875

204.4

[M-H]-

434.16225

189.0

[M+NH4]+

453.20335

200.8

[M+K]+

474.13269

191.9

[M+H-H2O]+

418.16679

180.3

[M+HCOO]-

480.16773

196.9

[M+CH3COO]-

494.18338

197.7

[M+Na-2H]-

456.14420

194.6

[M]+

435.16898

187.5

[M]-

435.17008

187.5

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

(20s)-19,20,21,22-tetrahydro-19-oxo-5h-18,20-ethano-12,14-etheno-6,10-metheno-18h-benz[d]imidazo[4,3-k][1,6,9,12]oxatriaza-cyclooctadecosine-9-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe