PubChemLite - 1-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-3-[4-[[(e)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]urea (C29H29N10O)

Structural Information

Molecular Formula

SMILES

C[N+]1=C2C=C(C=CC2=C(C3=CC=CC=C31)NC4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)N/C=N/NC(=N)N)N

InChI

InChI=1S/C29H28N10O/c1-39-25-5-3-2-4-23(25)27(24-15-6-18(30)16-26(24)39)35-20-11-13-22(14-12-20)37-29(40)36-21-9-7-19(8-10-21)33-17-34-38-28(31)32/h2-17H,1H3,(H9,30,31,32,33,34,35,36,37,38,40)/p+1

InChIKey

RXNLRHJLRGELON-UHFFFAOYSA-O

Compound name

1-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-3-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]urea

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]+	534.25984	211.7
[M+Na]+	556.24178	214.0
[M-H]-	532.24528	221.9
[M+NH4]+	551.28638	214.6
[M+K]+	572.21572	203.8
[M+H-H2O]+	516.24982	201.6
[M+HCOO]-	578.25076	238.0
[M+CH3COO]-	592.26641	266.6
[M+Na-2H]-	554.22723	224.1
[M]+	533.25201	207.0
[M]-	533.25311	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.25984

211.7

[M+Na]+

556.24178

214.0

[M-H]-

532.24528

221.9

[M+NH4]+

551.28638

214.6

[M+K]+

572.21572

203.8

[M+H-H2O]+

516.24982

201.6

[M+HCOO]-

578.25076

238.0

[M+CH3COO]-

592.26641

266.6

[M+Na-2H]-

554.22723

224.1

[M]+

533.25201

207.0

[M]-

533.25311

207.0

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

1-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-3-[4-[[(e)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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