PubChemLite - Oxaziridine ligand (C36H42N8O6)

Structural Information

Molecular Formula

SMILES

C1CN2C(O2)C3=CC=C(C=C3)C4N(O4)CCN5CCN6C(O6)C7=CC=C(C=C7)C8N(O8)CCN1CCN9C(O9)C1=CC=C(C=C1)C1N(O1)CC5

InChI

InChI=1S/C36H42N8O6/c1-2-26-4-3-25(1)31-39(45-31)19-13-37-15-21-41-33(47-41)27-5-9-29(10-6-27)35-43(49-35)23-17-38(14-20-40-32(26)46-40)18-24-44-36(50-44)30-11-7-28(8-12-30)34-42(48-34)22-16-37/h1-12,31-36H,13-24H2

InChIKey

GJGGVHZHTQZOBN-UHFFFAOYSA-N

Compound name

5,12,20,27,34,41-hexaoxa-1,4,13,16,19,28,33,42-octazaundecacyclo[14.14.14.27,10.222,25.236,39.04,6.011,13.019,21.026,28.033,35.040,42]pentaconta-7,9,22(48),23,25(47),36,38,45,49-nonaene

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]+	683.33003	300.6
[M+Na]+	705.31197	304.1
[M-H]-	681.31547	300.9
[M+NH4]+	700.35657	301.6
[M+K]+	721.28591	300.2
[M+H-H2O]+	665.32001	298.9
[M+HCOO]-	727.32095	301.8
[M+CH3COO]-	741.33660	302.1
[M+Na-2H]-	703.29742	301.6
[M]+	682.32220	302.2
[M]-	682.32330	302.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.33003

300.6

[M+Na]+

705.31197

304.1

[M-H]-

681.31547

300.9

[M+NH4]+

700.35657

301.6

[M+K]+

721.28591

300.2

[M+H-H2O]+

665.32001

298.9

[M+HCOO]-

727.32095

301.8

[M+CH3COO]-

741.33660

302.1

[M+Na-2H]-

703.29742

301.6

[M]+

682.32220

302.2

[M]-

682.32330

302.2

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

Oxaziridine ligand

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe