PubChemLite - 9,10-dihydro-9,10-bis(2-carboxyethyl)-n-(4-nitrophenyl)-10,9-(epoxyimino)anthracene-12-carboxamide (C27H23N3O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3(C4=CC=CC=C4C2(ON3C(=O)NC5=CC=C(C=C5)[N+](=O)[O-])CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C27H23N3O8/c31-23(32)13-15-26-19-5-1-3-7-21(19)27(16-14-24(33)34,22-8-4-2-6-20(22)26)38-29(26)25(35)28-17-9-11-18(12-10-17)30(36)37/h1-12H,13-16H2,(H,28,35)(H,31,32)(H,33,34)

InChIKey

IGXYVYDHRNQRAA-UHFFFAOYSA-N

Compound name

3-[1-(2-carboxyethyl)-16-[(4-nitrophenyl)carbamoyl]-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-8-yl]propanoic acid

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]+	518.15578	209.6
[M+Na]+	540.13772	208.7
[M-H]-	516.14122	210.0
[M+NH4]+	535.18232	216.8
[M+K]+	556.11166	204.3
[M+H-H2O]+	500.14576	202.0
[M+HCOO]-	562.14670	215.0
[M+CH3COO]-	576.16235	240.4
[M+Na-2H]-	538.12317	220.8
[M]+	517.14795	212.5
[M]-	517.14905	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.15578

209.6

[M+Na]+

540.13772

208.7

[M-H]-

516.14122

210.0

[M+NH4]+

535.18232

216.8

[M+K]+

556.11166

204.3

[M+H-H2O]+

500.14576

202.0

[M+HCOO]-

562.14670

215.0

[M+CH3COO]-

576.16235

240.4

[M+Na-2H]-

538.12317

220.8

[M]+

517.14795

212.5

[M]-

517.14905

212.5

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

9,10-dihydro-9,10-bis(2-carboxyethyl)-n-(4-nitrophenyl)-10,9-(epoxyimino)anthracene-12-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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