PubChemLite - 1,2-ethanediamine, n'-((5-chloro-3a,12b-dihydrodibenzo(b,f)-1,3-dioxolo(4,5-d)oxepin-2-yl)methyl)-n,n-diethyl-, (z)-2-butenedioate (1:2) (C22H27ClN2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNCC1OC2C(O1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

InChI

InChI=1S/C22H27ClN2O3/c1-3-25(4-2)12-11-24-14-20-27-21-16-7-5-6-8-18(16)26-19-10-9-15(23)13-17(19)22(21)28-20/h5-10,13,20-22,24H,3-4,11-12,14H2,1-2H3

InChIKey

UDQVKIMQERUZGW-UHFFFAOYSA-N

Compound name

N-[(9-chloro-3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl]-N',N'-diethylethane-1,2-diamine

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]+	403.17830	203.5
[M+Na]+	425.16024	213.9
[M+NH4]+	420.20484	211.1
[M+K]+	441.13418	208.7
[M-H]-	401.16374	210.8
[M+Na-2H]-	423.14569	204.2
[M]+	402.17047	207.5
[M]-	402.17157	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17830

203.5

[M+Na]+

425.16024

213.9

[M+NH4]+

420.20484

211.1

[M+K]+

441.13418

208.7

[M-H]-

401.16374

210.8

[M+Na-2H]-

423.14569

204.2

[M]+

402.17047

207.5

[M]-

402.17157

207.5

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

1,2-ethanediamine, n'-((5-chloro-3a,12b-dihydrodibenzo(b,f)-1,3-dioxolo(4,5-d)oxepin-2-yl)methyl)-n,n-diethyl-, (z)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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