PubChemLite - Saquayamycin (C43H48O16)

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)C6CC(C(C(O6)C)OC7C=CC(=O)C(O7)C)O)O)C)OC8C=CC(=O)C(O8)C

InChI

InChI=1S/C43H48O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-9,11-12,14-15,19-22,28-30,32-34,40,46,48,51-52H,10,13,16-18H2,1-5H3

InChIKey

PSCPFFPJZFSAMI-UHFFFAOYSA-N

Compound name

4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-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]+	821.30153	277.4
[M+Na]+	843.28347	280.4
[M-H]-	819.28697	274.0
[M+NH4]+	838.32807	278.5
[M+K]+	859.25741	271.5
[M+H-H2O]+	803.29151	271.7
[M+HCOO]-	865.29245	279.8
[M+CH3COO]-	879.30810	282.8
[M+Na-2H]-	841.26892	301.6
[M]+	820.29370	288.6
[M]-	820.29480	288.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.30153

277.4

[M+Na]+

843.28347

280.4

[M-H]-

819.28697

274.0

[M+NH4]+

838.32807

278.5

[M+K]+

859.25741

271.5

[M+H-H2O]+

803.29151

271.7

[M+HCOO]-

865.29245

279.8

[M+CH3COO]-

879.30810

282.8

[M+Na-2H]-

841.26892

301.6

[M]+

820.29370

288.6

[M]-

820.29480

288.6

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

Saquayamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe