PubChemLite - Schembl1638037 (C24H16Cl2N6O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC3=C(C=C2NC1=O)N=C4C(=C(C5=NC6=C(C=C7C(=C6)NC(=O)N7CC)OC5=C4Cl)Cl)O3

InChI

InChI=1S/C24H16Cl2N6O4/c1-3-31-13-7-15-11(5-9(13)29-23(31)33)27-19-18(26)22-20(17(25)21(19)35-15)28-12-6-10-14(8-16(12)36-22)32(4-2)24(34)30-10/h5-8H,3-4H2,1-2H3,(H,29,33)(H,30,34)

InChIKey

OSBUXLMNFNCSKH-UHFFFAOYSA-N

Compound name

2,16-dichloro-8,22-diethyl-4,18-dioxa-8,10,14,22,24,28-hexazaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(28),2,5(13),6,11,14,16,19(27),20,25-decaene-9,23-dione

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]+	523.06832	222.3
[M+Na]+	545.05026	239.8
[M-H]-	521.05376	225.2
[M+NH4]+	540.09486	228.0
[M+K]+	561.02420	232.3
[M+H-H2O]+	505.05830	211.8
[M+HCOO]-	567.05924	221.7
[M+CH3COO]-	581.07489	229.7
[M+Na-2H]-	543.03571	222.5
[M]+	522.06049	235.3
[M]-	522.06159	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.06832

222.3

[M+Na]+

545.05026

239.8

[M-H]-

521.05376

225.2

[M+NH4]+

540.09486

228.0

[M+K]+

561.02420

232.3

[M+H-H2O]+

505.05830

211.8

[M+HCOO]-

567.05924

221.7

[M+CH3COO]-

581.07489

229.7

[M+Na-2H]-

543.03571

222.5

[M]+

522.06049

235.3

[M]-

522.06159

235.3

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

Schembl1638037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe