Znaf-2 da (C38H32N4O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)NCCN(CC6=CC=CC=N6)CC7=CC=CC=N7)C(=O)O3

InChI

InChI=1S/C38H32N4O7/c1-24(43)46-29-10-13-32-35(20-29)48-36-21-30(47-25(2)44)11-14-33(36)38(32)34-19-26(9-12-31(34)37(45)49-38)41-17-18-42(22-27-7-3-5-15-39-27)23-28-8-4-6-16-40-28/h3-16,19-21,41H,17-18,22-23H2,1-2H3

InChIKey

QRHJESKPYRPLIW-UHFFFAOYSA-N

Compound name

[6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 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]+	657.234376	253.3
[M+Na]+	679.216318	256.2
[M-H]-	655.219824	265.9
[M+NH4]+	674.260923	252.6
[M+K]+	695.190258	255.3
[M+H-H2O]+	639.224360	237.8
[M+HCOO]-	701.225301	264.6
[M+CH3COO]-	715.240951	257.1
[M+Na-2H]-	677.201766	254.5
[M]+	656.22655142	259.2
[M]-	656.22764858	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.234376

253.3

[M+Na]+

679.216318

256.2

[M-H]-

655.219824

265.9

[M+NH4]+

674.260923

252.6

[M+K]+

695.190258

255.3

[M+H-H2O]+

639.224360

237.8

[M+HCOO]-

701.225301

264.6

[M+CH3COO]-

715.240951

257.1

[M+Na-2H]-

677.201766

254.5

[M]+

656.22655142

259.2

[M]-

656.22764858

259.2

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

Znaf-2 da

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe