PubChemLite - 204697-37-0 (C46H58N3O10P)

Structural Information

Molecular Formula

SMILES

CC(C)N(C(C)C)P(OCCCCCCNC(=O)C1=CC2=C(C=C1)C(=O)OC23C4=C(C=C(C=C4)OC(=O)C(C)(C)C)OC5=C3C=CC(=C5)OC(=O)C(C)(C)C)OCCC#N

InChI

InChI=1S/C46H58N3O10P/c1-29(2)49(30(3)4)60(55-25-15-22-47)54-24-14-12-11-13-23-48-40(50)31-16-19-34-37(26-31)46(59-41(34)51)35-20-17-32(56-42(52)44(5,6)7)27-38(35)58-39-28-33(18-21-36(39)46)57-43(53)45(8,9)10/h16-21,26-30H,11-15,23-25H2,1-10H3,(H,48,50)

InChIKey

MGPYJVWEJNTXLC-UHFFFAOYSA-N

Compound name

[6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-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]+	844.39328	290.7
[M+Na]+	866.37522	291.9
[M+NH4]+	861.41982	291.9
[M+K]+	882.34916	291.0
[M-H]-	842.37872	286.9
[M+Na-2H]-	864.36067	301.2
[M]+	843.38545	290.7
[M]-	843.38655	290.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.39328

290.7

[M+Na]+

866.37522

291.9

[M+NH4]+

861.41982

291.9

[M+K]+

882.34916

291.0

[M-H]-

842.37872

286.9

[M+Na-2H]-

864.36067

301.2

[M]+

843.38545

290.7

[M]-

843.38655

290.7

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

204697-37-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe