PubChemLite - Dtxsid501019724 (C34H22Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C3=CC=CC=C31)C4=C(C=C2)N=C5C(=C(C6=NC7=C(C8=C(C=C7)N(C9=CC=CC=C98)CC)OC6=C5Cl)Cl)O4

InChI

InChI=1S/C34H22Cl2N4O2/c1-3-39-21-11-7-5-9-17(21)25-23(39)15-13-19-31(25)41-33-27(35)30-34(28(36)29(33)37-19)42-32-20(38-30)14-16-24-26(32)18-10-6-8-12-22(18)40(24)4-2/h5-16H,3-4H2,1-2H3

InChIKey

QRHKNXDJFJHAMM-UHFFFAOYSA-N

Compound name

2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene

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]+	589.11928	238.0
[M+Na]+	611.10122	254.0
[M-H]-	587.10472	245.7
[M+NH4]+	606.14582	245.7
[M+K]+	627.07516	245.9
[M+H-H2O]+	571.10926	223.8
[M+HCOO]-	633.11020	238.8
[M+CH3COO]-	647.12585	244.7
[M+Na-2H]-	609.08667	237.9
[M]+	588.11145	252.2
[M]-	588.11255	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.11928

238.0

[M+Na]+

611.10122

254.0

[M-H]-

587.10472

245.7

[M+NH4]+

606.14582

245.7

[M+K]+

627.07516

245.9

[M+H-H2O]+

571.10926

223.8

[M+HCOO]-

633.11020

238.8

[M+CH3COO]-

647.12585

244.7

[M+Na-2H]-

609.08667

237.9

[M]+

588.11145

252.2

[M]-

588.11255

252.2

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

Dtxsid501019724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe