PubChemLite - Nsc275424 (C42H26N4O3)

Structural Information

Molecular Formula

SMILES

C1C=C2C(=NC3=CC=CC=C3N2C4=CC(=O)C5=CC=CC=C5C4=NC6=CC=CC=C6NC7=CC(=O)C8=CC=CC=C8C7=O)C9=CC=CC=C91

InChI

InChI=1S/C42H26N4O3/c47-38-23-34(42(49)30-16-6-4-14-28(30)38)43-31-17-7-8-18-32(31)44-41-29-15-5-3-13-27(29)39(48)24-37(41)46-35-20-10-9-19-33(35)45-40-26-12-2-1-11-25(26)21-22-36(40)46/h1-20,22-24,43H,21H2

InChIKey

IFGVHYWQYSTVSE-UHFFFAOYSA-N

Compound name

2-[2-[[2-(5H-benzo[a]phenazin-7-yl)-4-oxonaphthalen-1-ylidene]amino]anilino]naphthalene-1,4-dione

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]+	635.20778	250.0
[M+Na]+	657.18972	254.6
[M-H]-	633.19322	261.7
[M+NH4]+	652.23432	249.8
[M+K]+	673.16366	245.0
[M+H-H2O]+	617.19776	229.3
[M+HCOO]-	679.19870	259.3
[M+CH3COO]-	693.21435	252.3
[M+Na-2H]-	655.17517	253.0
[M]+	634.19995	245.6
[M]-	634.20105	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.20778

250.0

[M+Na]+

657.18972

254.6

[M-H]-

633.19322

261.7

[M+NH4]+

652.23432

249.8

[M+K]+

673.16366

245.0

[M+H-H2O]+

617.19776

229.3

[M+HCOO]-

679.19870

259.3

[M+CH3COO]-

693.21435

252.3

[M+Na-2H]-

655.17517

253.0

[M]+

634.19995

245.6

[M]-

634.20105

245.6

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

Nsc275424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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