PubChemLite - Pi 083 (C43H50O16)

Structural Information

Molecular Formula

SMILES

CC1C(CCC(O1)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(C(O8)C)O)O)C)OC9C=CC(=O)C(O9)C

InChI

InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-8,10,12-13,18-21,26-30,32-33,39-40,45,47,50-51H,9,11,14-17H2,1-5H3

InChIKey

RILCLFZXOSENQY-UHFFFAOYSA-N

Compound name

4a,8,12b-trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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]+	823.31718	277.4
[M+Na]+	845.29912	277.7
[M-H]-	821.30262	272.1
[M+NH4]+	840.34372	277.9
[M+K]+	861.27306	274.1
[M+H-H2O]+	805.30716	277.5
[M+HCOO]-	867.30810	279.1
[M+CH3COO]-	881.32375	282.1
[M+Na-2H]-	843.28457	301.7
[M]+	822.30935	288.1
[M]-	822.31045	288.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.31718

277.4

[M+Na]+

845.29912

277.7

[M-H]-

821.30262

272.1

[M+NH4]+

840.34372

277.9

[M+K]+

861.27306

274.1

[M+H-H2O]+

805.30716

277.5

[M+HCOO]-

867.30810

279.1

[M+CH3COO]-

881.32375

282.1

[M+Na-2H]-

843.28457

301.7

[M]+

822.30935

288.1

[M]-

822.31045

288.1

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

Pi 083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe