PubChemLite - 4'-(4-(2,3-dihydroxypropyl)carbamoyl-9-acridinylamino)-3'-methoxymethanesulfonanilide hcl (C25H26N4O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=C(C3=NC4=CC=CC=C42)C(=O)NCC(CO)O

InChI

InChI=1S/C25H26N4O6S/c1-35-22-12-15(29-36(2,33)34)10-11-21(22)28-23-17-6-3-4-9-20(17)27-24-18(23)7-5-8-19(24)25(32)26-13-16(31)14-30/h3-12,16,29-31H,13-14H2,1-2H3,(H,26,32)(H,27,28)

InChIKey

IKUIXQYBMXBORK-UHFFFAOYSA-N

Compound name

N-(2,3-dihydroxypropyl)-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide

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]+	511.16460	213.4
[M+Na]+	533.14654	217.8
[M-H]-	509.15004	217.4
[M+NH4]+	528.19114	217.9
[M+K]+	549.12048	213.5
[M+H-H2O]+	493.15458	203.8
[M+HCOO]-	555.15552	226.0
[M+CH3COO]-	569.17117	246.2
[M+Na-2H]-	531.13199	220.2
[M]+	510.15677	218.6
[M]-	510.15787	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16460

213.4

[M+Na]+

533.14654

217.8

[M-H]-

509.15004

217.4

[M+NH4]+

528.19114

217.9

[M+K]+

549.12048

213.5

[M+H-H2O]+

493.15458

203.8

[M+HCOO]-

555.15552

226.0

[M+CH3COO]-

569.17117

246.2

[M+Na-2H]-

531.13199

220.2

[M]+

510.15677

218.6

[M]-

510.15787

218.6

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

4'-(4-(2,3-dihydroxypropyl)carbamoyl-9-acridinylamino)-3'-methoxymethanesulfonanilide hcl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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