PubChemLite - Nsc658726 (C32H22N6O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3C24C(=O)NC(=NN4)SC(C(=O)O)SC5=NNC6(C7=CC=CC=C7C8=CC=CC=C86)C(=O)N5

InChI

InChI=1S/C32H22N6O4S2/c39-25(40)26(43-29-33-27(41)31(37-35-29)21-13-5-1-9-17(21)18-10-2-6-14-22(18)31)44-30-34-28(42)32(38-36-30)23-15-7-3-11-19(23)20-12-4-8-16-24(20)32/h1-16,26,37-38H,(H,39,40)(H,33,35,41)(H,34,36,42)

InChIKey

JIUUFYISWANEQK-UHFFFAOYSA-N

Compound name

2,2-bis[(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)sulfanyl]acetic 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]+	619.12168	220.0
[M+Na]+	641.10362	228.2
[M-H]-	617.10712	220.6
[M+NH4]+	636.14822	223.4
[M+K]+	657.07756	219.2
[M+H-H2O]+	601.11166	213.3
[M+HCOO]-	663.11260	212.8
[M+CH3COO]-	677.12825	222.6
[M+Na-2H]-	639.08907	223.3
[M]+	618.11385	219.0
[M]-	618.11495	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.12168

220.0

[M+Na]+

641.10362

228.2

[M-H]-

617.10712

220.6

[M+NH4]+

636.14822

223.4

[M+K]+

657.07756

219.2

[M+H-H2O]+

601.11166

213.3

[M+HCOO]-

663.11260

212.8

[M+CH3COO]-

677.12825

222.6

[M+Na-2H]-

639.08907

223.3

[M]+

618.11385

219.0

[M]-

618.11495

219.0

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

Nsc658726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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