PubChemLite - Ec 692-514-2 (C24H24Cl2N6O8S2)

Structural Information

Molecular Formula

SMILES

CC(CNC1=C(C2=C(C=C1)NC3=C(C4=C(C(=C3O2)Cl)N=C5C=CC(=NCC(C)N)C(=C5O4)S(=O)(=O)O)Cl)S(=O)(=O)O)N

InChI

InChI=1S/C24H24Cl2N6O8S2/c1-9(27)7-29-13-5-3-11-19(23(13)41(33,34)35)39-21-15(25)18-22(16(26)17(21)31-11)40-20-12(32-18)4-6-14(30-8-10(2)28)24(20)42(36,37)38/h3-6,9-10,29,31H,7-8,27-28H2,1-2H3,(H,33,34,35)(H,36,37,38)

InChIKey

SEROXBPSHZSKFM-UHFFFAOYSA-N

Compound name

10-(2-aminopropylamino)-3-(2-aminopropylimino)-6,13-dichloro-7H-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid

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]+	659.05468	212.0
[M+Na]+	681.03662	220.2
[M-H]-	657.04012	209.1
[M+NH4]+	676.08122	216.1
[M+K]+	697.01056	213.3
[M+H-H2O]+	641.04466	203.4
[M+HCOO]-	703.04560	218.3
[M+CH3COO]-	717.06125	222.5
[M+Na-2H]-	679.02207	235.4
[M]+	658.04685	244.2
[M]-	658.04795	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.05468

212.0

[M+Na]+

681.03662

220.2

[M-H]-

657.04012

209.1

[M+NH4]+

676.08122

216.1

[M+K]+

697.01056

213.3

[M+H-H2O]+

641.04466

203.4

[M+HCOO]-

703.04560

218.3

[M+CH3COO]-

717.06125

222.5

[M+Na-2H]-

679.02207

235.4

[M]+

658.04685

244.2

[M]-

658.04795

244.2

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

Ec 692-514-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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