PubChemLite - 158358-57-7 (C30H35N4O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CCCCCC(=O)ON4C(=O)CCC4=O)C=C3O2)C#N

InChI

InChI=1S/C30H35N4O5/c1-4-32(5-2)21-11-13-23-25(20-31)24-14-12-22(19-27(24)38-26(23)18-21)33(6-3)17-9-7-8-10-30(37)39-34-28(35)15-16-29(34)36/h11-14,18-19H,4-10,15-17H2,1-3H3/q+1

InChIKey

SLJHCVHTSFWMCH-UHFFFAOYSA-N

Compound name

[9-cyano-6-(diethylamino)xanthen-3-ylidene]-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-ethylazanium

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]+	532.26802	237.2
[M+Na]+	554.24996	242.9
[M-H]-	530.25346	243.4
[M+NH4]+	549.29456	242.3
[M+K]+	570.22390	231.6
[M+H-H2O]+	514.25800	222.2
[M+HCOO]-	576.25894	250.0
[M+CH3COO]-	590.27459	257.2
[M+Na-2H]-	552.23541	235.2
[M]+	531.26019	236.6
[M]-	531.26129	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.26802

237.2

[M+Na]+

554.24996

242.9

[M-H]-

530.25346

243.4

[M+NH4]+

549.29456

242.3

[M+K]+

570.22390

231.6

[M+H-H2O]+

514.25800

222.2

[M+HCOO]-

576.25894

250.0

[M+CH3COO]-

590.27459

257.2

[M+Na-2H]-

552.23541

235.2

[M]+

531.26019

236.6

[M]-

531.26129

236.6

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

158358-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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