PubChemLite - 467455-27-2 (C37H41NO9)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C(C)(C)C)C5=C(C=CC(=C5)C(=O)NCCCCCCO)C(=O)O3

InChI

InChI=1S/C37H41NO9/c1-35(2,3)33(42)44-23-12-15-26-29(20-23)46-30-21-24(45-34(43)36(4,5)6)13-16-27(30)37(26)28-19-22(11-14-25(28)32(41)47-37)31(40)38-17-9-7-8-10-18-39/h11-16,19-21,39H,7-10,17-18H2,1-6H3,(H,38,40)

InChIKey

VHPPEIMYJKSYOC-UHFFFAOYSA-N

Compound name

[6'-(2,2-dimethylpropanoyloxy)-6-(6-hydroxyhexylcarbamoyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

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]+	644.28542	256.9
[M+Na]+	666.26736	259.1
[M-H]-	642.27086	263.5
[M+NH4]+	661.31196	260.5
[M+K]+	682.24130	260.2
[M+H-H2O]+	626.27540	249.1
[M+HCOO]-	688.27634	262.8
[M+CH3COO]-	702.29199	271.3
[M+Na-2H]-	664.25281	258.4
[M]+	643.27759	266.3
[M]-	643.27869	266.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.28542

256.9

[M+Na]+

666.26736

259.1

[M-H]-

642.27086

263.5

[M+NH4]+

661.31196

260.5

[M+K]+

682.24130

260.2

[M+H-H2O]+

626.27540

249.1

[M+HCOO]-

688.27634

262.8

[M+CH3COO]-

702.29199

271.3

[M+Na-2H]-

664.25281

258.4

[M]+

643.27759

266.3

[M]-

643.27869

266.3

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

467455-27-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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