PubChemLite - 89923-46-6 (C45H28N8O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)NC4=NC(=NC(=N4)N)NC5=C6C(=C(C=C5)NC(=O)C7=CC=CC=C7)C(=O)C8=CC=CC=C8C6=O)C(=O)C9=CC=CC=C9C3=O

InChI

InChI=1S/C45H28N8O6/c46-43-51-44(49-31-21-19-29(47-41(58)23-11-3-1-4-12-23)33-35(31)39(56)27-17-9-7-15-25(27)37(33)54)53-45(52-43)50-32-22-20-30(48-42(59)24-13-5-2-6-14-24)34-36(32)40(57)28-18-10-8-16-26(28)38(34)55/h1-22H,(H,47,58)(H,48,59)(H4,46,49,50,51,52,53)

InChIKey

ODWPLMDIBUMCHK-UHFFFAOYSA-N

Compound name

N-[4-[[4-amino-6-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-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]+	777.22048	250.1
[M+Na]+	799.20242	259.5
[M-H]-	775.20592	248.2
[M+NH4]+	794.24702	254.3
[M+K]+	815.17636	248.9
[M+H-H2O]+	759.21046	231.4
[M+HCOO]-	821.21140	255.6
[M+CH3COO]-	835.22705	258.8
[M+Na-2H]-	797.18787	272.1
[M]+	776.21265	290.4
[M]-	776.21375	290.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.22048

250.1

[M+Na]+

799.20242

259.5

[M-H]-

775.20592

248.2

[M+NH4]+

794.24702

254.3

[M+K]+

815.17636

248.9

[M+H-H2O]+

759.21046

231.4

[M+HCOO]-

821.21140

255.6

[M+CH3COO]-

835.22705

258.8

[M+Na-2H]-

797.18787

272.1

[M]+

776.21265

290.4

[M]-

776.21375

290.4

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

89923-46-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe