PubChemLite - Sulfidefluor-7 am (C31H23N7O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C(=O)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)N=[N+]=[N-])OC5=C3C=CC(=C5)N=[N+]=[N-])OC2=O

InChI

InChI=1S/C31H23N7O12/c1-16(39)45-14-47-27(41)12-38(13-28(42)48-15-46-17(2)40)29(43)18-3-6-22-21(9-18)30(44)50-31(22)23-7-4-19(34-36-32)10-25(23)49-26-11-20(35-37-33)5-8-24(26)31/h3-11H,12-15H2,1-2H3

InChIKey

QIAZHSBWGCYJGQ-UHFFFAOYSA-N

Compound name

acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-(3',6'-diazido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]acetate

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]+	686.14772	241.1
[M+Na]+	708.12966	243.2
[M-H]-	684.13316	246.4
[M+NH4]+	703.17426	247.1
[M+K]+	724.10360	243.8
[M+H-H2O]+	668.13770	232.2
[M+HCOO]-	730.13864	248.5
[M+CH3COO]-	744.15429	279.0
[M+Na-2H]-	706.11511	284.3
[M]+	685.13989	294.6
[M]-	685.14099	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.14772

241.1

[M+Na]+

708.12966

243.2

[M-H]-

684.13316

246.4

[M+NH4]+

703.17426

247.1

[M+K]+

724.10360

243.8

[M+H-H2O]+

668.13770

232.2

[M+HCOO]-

730.13864

248.5

[M+CH3COO]-

744.15429

279.0

[M+Na-2H]-

706.11511

284.3

[M]+

685.13989

294.6

[M]-

685.14099

294.6

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

Sulfidefluor-7 am

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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