PubChemLite - Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 4',5'-bis[[bis(2-pyridinylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxy- (C46H36Cl2N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Cl)O)CN(CC6=CC=CC=N6)CC7=CC=CC=N7)CN(CC8=CC=CC=N8)CC9=CC=CC=N9)O)Cl

InChI

InChI=1S/C46H36Cl2N6O5/c47-39-21-37-43(34(41(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30)58-44-35(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)42(56)40(48)22-38(44)46(37)36-16-2-1-15-33(36)45(57)59-46/h1-22,55-56H,23-28H2

InChIKey

QZKKSPLNXQJQRQ-UHFFFAOYSA-N

Compound name

4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

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]+	823.21968	273.3
[M+Na]+	845.20162	277.4
[M-H]-	821.20512	286.1
[M+NH4]+	840.24622	264.5
[M+K]+	861.17556	273.7
[M+H-H2O]+	805.20966	253.6
[M+HCOO]-	867.21060	271.2
[M+CH3COO]-	881.22625	273.6
[M+Na-2H]-	843.18707	272.2
[M]+	822.21185	280.4
[M]-	822.21295	280.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.21968

273.3

[M+Na]+

845.20162

277.4

[M-H]-

821.20512

286.1

[M+NH4]+

840.24622

264.5

[M+K]+

861.17556

273.7

[M+H-H2O]+

805.20966

253.6

[M+HCOO]-

867.21060

271.2

[M+CH3COO]-

881.22625

273.6

[M+Na-2H]-

843.18707

272.2

[M]+

822.21185

280.4

[M]-

822.21295

280.4

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

Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 4',5'-bis[[bis(2-pyridinylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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