PubChemLite - Romantrene grey k (C42H25N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)NC4=C5C(=C(C=C4)NC(=O)C6=CC=CC=C6)C(=O)C7=CC=CC=C7C5=O)C(=O)C8=CC=CC=C8C3=O

InChI

InChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51)

InChIKey

OZMARZSNLQTLII-UHFFFAOYSA-N

Compound name

N-[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide

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]+	668.18158	259.5
[M+Na]+	690.16352	276.5
[M+NH4]+	685.20812	265.2
[M+K]+	706.13746	265.3
[M-H]-	666.16702	270.8
[M+Na-2H]-	688.14897	267.6
[M]+	667.17375	265.2
[M]-	667.17485	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.18158

259.5

[M+Na]+

690.16352

276.5

[M+NH4]+

685.20812

265.2

[M+K]+

706.13746

265.3

[M-H]-

666.16702

270.8

[M+Na-2H]-

688.14897

267.6

[M]+

667.17375

265.2

[M]-

667.17485

265.2

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

Romantrene grey k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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